PubChemLite - 2-{[5-(4-tert-butylphenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-{(e)-[4-(trifluoromethyl)phenyl]methylidene}acetohydrazide (C28H26F3N5OS)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)N/N=C/C4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C28H26F3N5OS/c1-27(2,3)21-15-11-20(12-16-21)25-34-35-26(36(25)23-7-5-4-6-8-23)38-18-24(37)33-32-17-19-9-13-22(14-10-19)28(29,30)31/h4-17H,18H2,1-3H3,(H,33,37)/b32-17+

InChIKey

YYXQEEKLCOQUNK-VTNSRFBWSA-N

Compound name

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]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]+	538.18828	229.7
[M+Na]+	560.17022	236.5
[M-H]-	536.17372	236.3
[M+NH4]+	555.21482	233.2
[M+K]+	576.14416	227.7
[M+H-H2O]+	520.17826	215.4
[M+HCOO]-	582.17920	240.6
[M+CH3COO]-	596.19485	250.4
[M+Na-2H]-	558.15567	229.0
[M]+	537.18045	230.0
[M]-	537.18155	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.18828

229.7

[M+Na]+

560.17022

236.5

[M-H]-

536.17372

236.3

[M+NH4]+

555.21482

233.2

[M+K]+

576.14416

227.7

[M+H-H2O]+

520.17826

215.4

[M+HCOO]-

582.17920

240.6

[M+CH3COO]-

596.19485

250.4

[M+Na-2H]-

558.15567

229.0

[M]+

537.18045

230.0

[M]-

537.18155

230.0

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-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-{(e)-[4-(trifluoromethyl)phenyl]methylidene}acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe