PubChemLite - 2-{[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2-chloro-4,6-dimethylphenyl)acetamide (C29H31ClN4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)Cl)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OC)C4=CC=C(C=C4)C(C)(C)C)C

InChI

InChI=1S/C29H31ClN4O2S/c1-18-15-19(2)26(24(30)16-18)31-25(35)17-37-28-33-32-27(20-7-9-21(10-8-20)29(3,4)5)34(28)22-11-13-23(36-6)14-12-22/h7-16H,17H2,1-6H3,(H,31,35)

InChIKey

HRFWDCGXGGKZEF-UHFFFAOYSA-N

Compound name

2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)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]+	535.19288	233.4
[M+Na]+	557.17482	242.1
[M-H]-	533.17832	243.3
[M+NH4]+	552.21942	238.3
[M+K]+	573.14876	233.6
[M+H-H2O]+	517.18286	222.4
[M+HCOO]-	579.18380	241.5
[M+CH3COO]-	593.19945	248.9
[M+Na-2H]-	555.16027	228.9
[M]+	534.18505	242.0
[M]-	534.18615	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.19288

233.4

[M+Na]+

557.17482

242.1

[M-H]-

533.17832

243.3

[M+NH4]+

552.21942

238.3

[M+K]+

573.14876

233.6

[M+H-H2O]+

517.18286

222.4

[M+HCOO]-

579.18380

241.5

[M+CH3COO]-

593.19945

248.9

[M+Na-2H]-

555.16027

228.9

[M]+

534.18505

242.0

[M]-

534.18615

242.0

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

2-{[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2-chloro-4,6-dimethylphenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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