PubChemLite - Cyclopropanecarboxamide, 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]- (C25H21Cl2F3N6O2S)

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)C4CC4

InChI

InChI=1S/C25H21Cl2F3N6O2S/c1-24(2,32-22(38)15-4-5-15)10-9-14-3-8-19(18(27)11-14)31-21(37)13-39-23-33-34-35-36(23)20-12-16(25(28,29)30)6-7-17(20)26/h3,6-8,11-12,15H,4-5,13H2,1-2H3,(H,31,37)(H,32,38)

InChIKey

HXOIBTGGAHCBOG-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]cyclopropanecarboxamide

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]+	597.08488	218.1
[M+Na]+	619.06682	230.8
[M-H]-	595.07032	219.7
[M+NH4]+	614.11142	215.9
[M+K]+	635.04076	218.3
[M+H-H2O]+	579.07486	203.2
[M+HCOO]-	641.07580	215.0
[M+CH3COO]-	655.09145	253.5
[M+Na-2H]-	617.05227	215.3
[M]+	596.07705	218.1
[M]-	596.07815	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.08488

218.1

[M+Na]+

619.06682

230.8

[M-H]-

595.07032

219.7

[M+NH4]+

614.11142

215.9

[M+K]+

635.04076

218.3

[M+H-H2O]+

579.07486

203.2

[M+HCOO]-

641.07580

215.0

[M+CH3COO]-

655.09145

253.5

[M+Na-2H]-

617.05227

215.3

[M]+

596.07705

218.1

[M]-

596.07815

218.1

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

Cyclopropanecarboxamide, 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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