PubChemLite - 2-pyrimidinecarboxamide, n-[3-[3-chloro-4-[[2-[[1-[2-chloro-5-(trifluoromethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-1,1-dimethyl-2-propynyl]- (C26H19Cl2F3N8O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=CC(=C3)C(F)(F)F)Cl)Cl)NC(=O)C4=NC=CC=N4

InChI

InChI=1S/C26H19Cl2F3N8O2S/c1-25(2,35-23(41)22-32-10-3-11-33-22)9-8-15-4-7-19(18(28)12-15)34-21(40)14-42-24-36-37-38-39(24)20-13-16(26(29,30)31)5-6-17(20)27/h3-7,10-13H,14H2,1-2H3,(H,34,40)(H,35,41)

InChIKey

SGNQGHFJYRGVKO-UHFFFAOYSA-N

Compound name

N-[4-[3-chloro-4-[[2-[1-[2-chloro-5-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2-methylbut-3-yn-2-yl]pyrimidine-2-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	635.07533	234.7
[M+Na]+	657.05727	242.6
[M-H]-	633.06077	232.2
[M+NH4]+	652.10187	230.0
[M+K]+	673.03121	233.2
[M+H-H2O]+	617.06531	213.9
[M+HCOO]-	679.06625	226.3
[M+CH3COO]-	693.08190	258.1
[M+Na-2H]-	655.04272	231.1
[M]+	634.06750	230.6
[M]-	634.06860	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.07533

234.7

[M+Na]+

657.05727

242.6

[M-H]-

633.06077

232.2

[M+NH4]+

652.10187

230.0

[M+K]+

673.03121

233.2

[M+H-H2O]+

617.06531

213.9

[M+HCOO]-

679.06625

226.3

[M+CH3COO]-

693.08190

258.1

[M+Na-2H]-

655.04272

231.1

[M]+

634.06750

230.6

[M]-

634.06860

230.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-pyrimidinecarboxamide, n-[3-[3-chloro-4-[[2-[[1-[2-chloro-5-(trifluoromethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-1,1-dimethyl-2-propynyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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