PubChemLite - [1,1'-biphenyl]-4-acetic acid, 3'-chloro-4'-[[[[1-[2-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]- (C25H18Cl2F3N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1Cl)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)CC(=O)O)Cl)C(F)(F)F

InChI

InChI=1S/C25H18Cl2F3N5O3S/c1-13-8-17(25(28,29)30)11-20(23(13)27)35-24(32-33-34-35)39-12-21(36)31-19-7-6-16(10-18(19)26)15-4-2-14(3-5-15)9-22(37)38/h2-8,10-11H,9,12H2,1H3,(H,31,36)(H,37,38)

InChIKey

RXJFLXLCDUXUDC-UHFFFAOYSA-N

Compound name

2-[4-[3-chloro-4-[[2-[1-[2-chloro-3-methyl-5-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylacetyl]amino]phenyl]phenyl]acetic acid

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]+	596.05324	227.3
[M+Na]+	618.03518	236.8
[M-H]-	594.03868	230.9
[M+NH4]+	613.07978	228.0
[M+K]+	634.00912	227.3
[M+H-H2O]+	578.04322	214.7
[M+HCOO]-	640.04416	225.6
[M+CH3COO]-	654.05981	251.2
[M+Na-2H]-	616.02063	222.5
[M]+	595.04541	232.3
[M]-	595.04651	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.05324

227.3

[M+Na]+

618.03518

236.8

[M-H]-

594.03868

230.9

[M+NH4]+

613.07978

228.0

[M+K]+

634.00912

227.3

[M+H-H2O]+

578.04322

214.7

[M+HCOO]-

640.04416

225.6

[M+CH3COO]-

654.05981

251.2

[M+Na-2H]-

616.02063

222.5

[M]+

595.04541

232.3

[M]-

595.04651

232.3

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

[1,1'-biphenyl]-4-acetic acid, 3'-chloro-4'-[[[[1-[2-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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