PubChemLite - 2-{[4-cyclohexyl-5-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(z)-1-(3,4-dimethoxyphenyl)ethylidene]acetohydrazide (C27H33N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=NN=C(N2C3CCCCC3)SCC(=O)N/N=C(/C)\C4=CC(=C(C=C4)OC)OC

InChI

InChI=1S/C27H33N5O3S/c1-18-10-12-20(13-11-18)26-30-31-27(32(26)22-8-6-5-7-9-22)36-17-25(33)29-28-19(2)21-14-15-23(34-3)24(16-21)35-4/h10-16,22H,5-9,17H2,1-4H3,(H,29,33)/b28-19-

InChIKey

RMXGBBSTNMSZMH-USHMODERSA-N

Compound name

2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]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]+	508.23768	222.9
[M+Na]+	530.21962	226.0
[M-H]-	506.22312	232.2
[M+NH4]+	525.26422	227.1
[M+K]+	546.19356	220.4
[M+H-H2O]+	490.22766	210.7
[M+HCOO]-	552.22860	235.6
[M+CH3COO]-	566.24425	247.9
[M+Na-2H]-	528.20507	218.2
[M]+	507.22985	225.4
[M]-	507.23095	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.23768

222.9

[M+Na]+

530.21962

226.0

[M-H]-

506.22312

232.2

[M+NH4]+

525.26422

227.1

[M+K]+

546.19356

220.4

[M+H-H2O]+

490.22766

210.7

[M+HCOO]-

552.22860

235.6

[M+CH3COO]-

566.24425

247.9

[M+Na-2H]-

528.20507

218.2

[M]+

507.22985

225.4

[M]-

507.23095

225.4

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

2-{[4-cyclohexyl-5-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(z)-1-(3,4-dimethoxyphenyl)ethylidene]acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe