477318-74-4 (C24H22ClN5O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

FHHDGLRXVMUHHV-UHFFFAOYSA-N

Compound name

N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-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	213.6
[M+Na]+	502.107518	223.5
[M-H]-	478.111024	222.4
[M+NH4]+	497.152123	219.0
[M+K]+	518.081458	214.8
[M+H-H2O]+	462.115560	202.1
[M+HCOO]-	524.116501	223.7
[M+CH3COO]-	538.132151	221.7
[M+Na-2H]-	500.092966	211.1
[M]+	479.11775142	221.0
[M]-	479.11884858	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.125576

213.6

[M+Na]+

502.107518

223.5

[M-H]-

478.111024

222.4

[M+NH4]+

497.152123

219.0

[M+K]+

518.081458

214.8

[M+H-H2O]+

462.115560

202.1

[M+HCOO]-

524.116501

223.7

[M+CH3COO]-

538.132151

221.7

[M+Na-2H]-

500.092966

211.1

[M]+

479.11775142

221.0

[M]-

479.11884858

221.0

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

477318-74-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe