PubChemLite - 2-{[5-(4-tert-butylphenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(3,4-dihydroxyphenyl)methylidene]acetohydrazide (C27H27N5O3S)

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)O)O

InChI

InChI=1S/C27H27N5O3S/c1-27(2,3)20-12-10-19(11-13-20)25-30-31-26(32(25)21-7-5-4-6-8-21)36-17-24(35)29-28-16-18-9-14-22(33)23(34)15-18/h4-16,33-34H,17H2,1-3H3,(H,29,35)/b28-16+

InChIKey

MOTXGLCPYVFARE-LQKURTRISA-N

Compound name

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dihydroxyphenyl)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]+	502.19075	222.0
[M+Na]+	524.17269	228.0
[M-H]-	500.17619	230.4
[M+NH4]+	519.21729	225.6
[M+K]+	540.14663	220.3
[M+H-H2O]+	484.18073	211.0
[M+HCOO]-	546.18167	235.4
[M+CH3COO]-	560.19732	241.5
[M+Na-2H]-	522.15814	221.6
[M]+	501.18292	225.0
[M]-	501.18402	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.19075

222.0

[M+Na]+

524.17269

228.0

[M-H]-

500.17619

230.4

[M+NH4]+

519.21729

225.6

[M+K]+

540.14663

220.3

[M+H-H2O]+

484.18073

211.0

[M+HCOO]-

546.18167

235.4

[M+CH3COO]-

560.19732

241.5

[M+Na-2H]-

522.15814

221.6

[M]+

501.18292

225.0

[M]-

501.18402

225.0

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)-(3,4-dihydroxyphenyl)methylidene]acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe