N-(3-chloro-2-methylphenyl)-2-{[4-(4-ethoxyphenyl)-5-(pyridin-3-yl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetamide (C24H22ClN5O2S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C(=CC=C3)Cl)C)C4=CN=CC=C4

InChI

InChI=1S/C24H22ClN5O2S/c1-3-32-19-11-9-18(10-12-19)30-23(17-6-5-13-26-14-17)28-29-24(30)33-15-22(31)27-21-8-4-7-20(25)16(21)2/h4-14H,3,15H2,1-2H3,(H,27,31)

InChIKey

JLKCRXYVDIFBTA-UHFFFAOYSA-N

Compound name

N-(3-chloro-2-methylphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-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]+	480.125576	212.5
[M+Na]+	502.107518	221.5
[M-H]-	478.111024	220.8
[M+NH4]+	497.152123	217.6
[M+K]+	518.081458	212.8
[M+H-H2O]+	462.115560	200.7
[M+HCOO]-	524.116501	222.6
[M+CH3COO]-	538.132151	220.2
[M+Na-2H]-	500.092966	210.7
[M]+	479.11775142	219.4
[M]-	479.11884858	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.125576

212.5

[M+Na]+

502.107518

221.5

[M-H]-

478.111024

220.8

[M+NH4]+

497.152123

217.6

[M+K]+

518.081458

212.8

[M+H-H2O]+

462.115560

200.7

[M+HCOO]-

524.116501

222.6

[M+CH3COO]-

538.132151

220.2

[M+Na-2H]-

500.092966

210.7

[M]+

479.11775142

219.4

[M]-

479.11884858

219.4

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-(4-ethoxyphenyl)-5-(pyridin-3-yl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe