PubChemLite - Acetamide, n-[2-chloro-4-[3-methyl-3-[2-(1-pyrrolidinyl)ethoxy]-1-butynyl]phenyl]-2-[[1-[2-chloro-5-(trifluoromethyl)phenyl]-1h-tetrazol-5-yl]thio]- (C27H27Cl2F3N6O2S)

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)OCCN4CCCC4

InChI

InChI=1S/C27H27Cl2F3N6O2S/c1-26(2,40-14-13-37-11-3-4-12-37)10-9-18-5-8-22(21(29)15-18)33-24(39)17-41-25-34-35-36-38(25)23-16-19(27(30,31)32)6-7-20(23)28/h5-8,15-16H,3-4,11-14,17H2,1-2H3,(H,33,39)

InChIKey

FLJBJLTZGISNKM-UHFFFAOYSA-N

Compound name

N-[2-chloro-4-[3-methyl-3-(2-pyrrolidin-1-ylethoxy)but-1-ynyl]phenyl]-2-[1-[2-chloro-5-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylacetamide

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]+	627.13178	236.8
[M+Na]+	649.11372	244.5
[M-H]-	625.11722	235.6
[M+NH4]+	644.15832	236.1
[M+K]+	665.08766	235.2
[M+H-H2O]+	609.12176	216.9
[M+HCOO]-	671.12270	228.0
[M+CH3COO]-	685.13835	254.7
[M+Na-2H]-	647.09917	228.5
[M]+	626.12395	233.2
[M]-	626.12505	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.13178

236.8

[M+Na]+

649.11372

244.5

[M-H]-

625.11722

235.6

[M+NH4]+

644.15832

236.1

[M+K]+

665.08766

235.2

[M+H-H2O]+

609.12176

216.9

[M+HCOO]-

671.12270

228.0

[M+CH3COO]-

685.13835

254.7

[M+Na-2H]-

647.09917

228.5

[M]+

626.12395

233.2

[M]-

626.12505

233.2

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

Acetamide, n-[2-chloro-4-[3-methyl-3-[2-(1-pyrrolidinyl)ethoxy]-1-butynyl]phenyl]-2-[[1-[2-chloro-5-(trifluoromethyl)phenyl]-1h-tetrazol-5-yl]thio]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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