PubChemLite - 2-{[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(5-chloro-2-methylphenyl)acetamide (C28H29ClN4O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H29ClN4O2S/c1-18-6-11-21(29)16-24(18)30-25(34)17-36-27-32-31-26(19-7-9-20(10-8-19)28(2,3)4)33(27)22-12-14-23(35-5)15-13-22/h6-16H,17H2,1-5H3,(H,30,34)

InChIKey

PLTPDVWYKKXSOY-UHFFFAOYSA-N

Compound name

2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)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]+	521.17728	228.8
[M+Na]+	543.15922	237.1
[M-H]-	519.16272	238.5
[M+NH4]+	538.20382	234.0
[M+K]+	559.13316	228.7
[M+H-H2O]+	503.16726	217.7
[M+HCOO]-	565.16820	237.3
[M+CH3COO]-	579.18385	244.9
[M+Na-2H]-	541.14467	225.4
[M]+	520.16945	236.6
[M]-	520.17055	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.17728

228.8

[M+Na]+

543.15922

237.1

[M-H]-

519.16272

238.5

[M+NH4]+

538.20382

234.0

[M+K]+

559.13316

228.7

[M+H-H2O]+

503.16726

217.7

[M+HCOO]-

565.16820

237.3

[M+CH3COO]-

579.18385

244.9

[M+Na-2H]-

541.14467

225.4

[M]+

520.16945

236.6

[M]-

520.17055

236.6

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-(5-chloro-2-methylphenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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