PubChemLite - 2-[(4-allyl-5-{[(4-methylphenyl)sulfanyl]methyl}-4h-1,2,4-triazol-3-yl)sulfanyl]-n-(3-chloro-2-methylphenyl)acetamide (C22H23ClN4OS2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)SCC2=NN=C(N2CC=C)SCC(=O)NC3=C(C(=CC=C3)Cl)C

InChI

InChI=1S/C22H23ClN4OS2/c1-4-12-27-20(13-29-17-10-8-15(2)9-11-17)25-26-22(27)30-14-21(28)24-19-7-5-6-18(23)16(19)3/h4-11H,1,12-14H2,2-3H3,(H,24,28)

InChIKey

CCAPSAUIBPTHST-UHFFFAOYSA-N

Compound name

N-(3-chloro-2-methylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-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]+	459.10748	205.5
[M+Na]+	481.08942	215.0
[M-H]-	457.09292	211.7
[M+NH4]+	476.13402	214.1
[M+K]+	497.06336	204.9
[M+H-H2O]+	441.09746	196.8
[M+HCOO]-	503.09840	211.2
[M+CH3COO]-	517.11405	213.6
[M+Na-2H]-	479.07487	200.9
[M]+	458.09965	212.7
[M]-	458.10075	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.10748

205.5

[M+Na]+

481.08942

215.0

[M-H]-

457.09292

211.7

[M+NH4]+

476.13402

214.1

[M+K]+

497.06336

204.9

[M+H-H2O]+

441.09746

196.8

[M+HCOO]-

503.09840

211.2

[M+CH3COO]-

517.11405

213.6

[M+Na-2H]-

479.07487

200.9

[M]+

458.09965

212.7

[M]-

458.10075

212.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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