PubChemLite - 2-{[5-(4-tert-butylphenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(2-methylphenyl)methylidene]acetohydrazide (C28H29N5OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1/C=N/NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)C(C)(C)C

InChI

InChI=1S/C28H29N5OS/c1-20-10-8-9-11-22(20)18-29-30-25(34)19-35-27-32-31-26(33(27)24-12-6-5-7-13-24)21-14-16-23(17-15-21)28(2,3)4/h5-18H,19H2,1-4H3,(H,30,34)/b29-18+

InChIKey

KJNVNIOVNNBZSQ-RDRPBHBLSA-N

Compound name

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-methylphenyl)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]+	484.21658	221.5
[M+Na]+	506.19852	227.9
[M-H]-	482.20202	231.9
[M+NH4]+	501.24312	227.2
[M+K]+	522.17246	219.8
[M+H-H2O]+	466.20656	209.5
[M+HCOO]-	528.20750	237.2
[M+CH3COO]-	542.22315	228.8
[M+Na-2H]-	504.18397	221.0
[M]+	483.20875	225.2
[M]-	483.20985	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.21658

221.5

[M+Na]+

506.19852

227.9

[M-H]-

482.20202

231.9

[M+NH4]+

501.24312

227.2

[M+K]+

522.17246

219.8

[M+H-H2O]+

466.20656

209.5

[M+HCOO]-

528.20750

237.2

[M+CH3COO]-

542.22315

228.8

[M+Na-2H]-

504.18397

221.0

[M]+

483.20875

225.2

[M]-

483.20985

225.2

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)-(2-methylphenyl)methylidene]acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe