PubChemLite - N-(3-chloro-2-methylphenyl)-2-({4-(3-methylphenyl)-5-[(phenylsulfanyl)methyl]-4h-1,2,4-triazol-3-yl}sulfanyl)acetamide (C25H23ClN4OS2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)N2C(=NN=C2SCC(=O)NC3=C(C(=CC=C3)Cl)C)CSC4=CC=CC=C4

InChI

InChI=1S/C25H23ClN4OS2/c1-17-8-6-9-19(14-17)30-23(15-32-20-10-4-3-5-11-20)28-29-25(30)33-16-24(31)27-22-13-7-12-21(26)18(22)2/h3-14H,15-16H2,1-2H3,(H,27,31)

InChIKey

BXYVNFLOWWEHAK-UHFFFAOYSA-N

Compound name

N-(3-chloro-2-methylphenyl)-2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

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]+	495.10748	213.2
[M+Na]+	517.08942	222.7
[M-H]-	493.09292	222.3
[M+NH4]+	512.13402	219.9
[M+K]+	533.06336	212.3
[M+H-H2O]+	477.09746	203.6
[M+HCOO]-	539.09840	219.4
[M+CH3COO]-	553.11405	220.9
[M+Na-2H]-	515.07487	209.9
[M]+	494.09965	219.7
[M]-	494.10075	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.10748

213.2

[M+Na]+

517.08942

222.7

[M-H]-

493.09292

222.3

[M+NH4]+

512.13402

219.9

[M+K]+

533.06336

212.3

[M+H-H2O]+

477.09746

203.6

[M+HCOO]-

539.09840

219.4

[M+CH3COO]-

553.11405

220.9

[M+Na-2H]-

515.07487

209.9

[M]+

494.09965

219.7

[M]-

494.10075

219.7

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

N-(3-chloro-2-methylphenyl)-2-({4-(3-methylphenyl)-5-[(phenylsulfanyl)methyl]-4h-1,2,4-triazol-3-yl}sulfanyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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