PubChemLite - [1,1'-biphenyl]-4-acetamide, 3'-chloro-4'-[[[[1-(2-chloro-4-methylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]-n-(methylsulfonyl)- (C25H22Cl2N6O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)CC(=O)NS(=O)(=O)C)Cl)Cl

InChI

InChI=1S/C25H22Cl2N6O4S2/c1-15-3-10-22(20(27)11-15)33-25(29-31-32-33)38-14-24(35)28-21-9-8-18(13-19(21)26)17-6-4-16(5-7-17)12-23(34)30-39(2,36)37/h3-11,13H,12,14H2,1-2H3,(H,28,35)(H,30,34)

InChIKey

FKAXZMKEPWPXSD-UHFFFAOYSA-N

Compound name

2-[4-[3-chloro-4-[[2-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]phenyl]-N-methylsulfonylacetamide

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]+	605.05938	231.9
[M+Na]+	627.04132	239.9
[M-H]-	603.04482	240.1
[M+NH4]+	622.08592	232.8
[M+K]+	643.01526	231.4
[M+H-H2O]+	587.04936	223.0
[M+HCOO]-	649.05030	231.5
[M+CH3COO]-	663.06595	253.8
[M+Na-2H]-	625.02677	230.7
[M]+	604.05155	240.4
[M]-	604.05265	240.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.05938

231.9

[M+Na]+

627.04132

239.9

[M-H]-

603.04482

240.1

[M+NH4]+

622.08592

232.8

[M+K]+

643.01526

231.4

[M+H-H2O]+

587.04936

223.0

[M+HCOO]-

649.05030

231.5

[M+CH3COO]-

663.06595

253.8

[M+Na-2H]-

625.02677

230.7

[M]+

604.05155

240.4

[M]-

604.05265

240.4

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-acetamide, 3'-chloro-4'-[[[[1-(2-chloro-4-methylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]-n-(methylsulfonyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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