PubChemLite - 2-{[5-(4-tert-butylphenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(2,4,6-trimethoxyphenyl)methylidene]acetohydrazide (C30H33N5O4S)

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=C(C=C(C=C4OC)OC)OC

InChI

InChI=1S/C30H33N5O4S/c1-30(2,3)21-14-12-20(13-15-21)28-33-34-29(35(28)22-10-8-7-9-11-22)40-19-27(36)32-31-18-24-25(38-5)16-23(37-4)17-26(24)39-6/h7-18H,19H2,1-6H3,(H,32,36)/b31-18+

InChIKey

BYESYTTUADUHFX-FDAWAROLSA-N

Compound name

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4,6-trimethoxyphenyl)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]+	560.23262	239.5
[M+Na]+	582.21456	245.2
[M-H]-	558.21806	250.1
[M+NH4]+	577.25916	242.0
[M+K]+	598.18850	239.3
[M+H-H2O]+	542.22260	227.0
[M+HCOO]-	604.22354	254.7
[M+CH3COO]-	618.23919	257.5
[M+Na-2H]-	580.20001	237.7
[M]+	559.22479	248.4
[M]-	559.22589	248.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.23262

239.5

[M+Na]+

582.21456

245.2

[M-H]-

558.21806

250.1

[M+NH4]+

577.25916

242.0

[M+K]+

598.18850

239.3

[M+H-H2O]+

542.22260

227.0

[M+HCOO]-

604.22354

254.7

[M+CH3COO]-

618.23919

257.5

[M+Na-2H]-

580.20001

237.7

[M]+

559.22479

248.4

[M]-

559.22589

248.4

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)-(2,4,6-trimethoxyphenyl)methylidene]acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe