PubChemLite - 2-{[5-(4-tert-butylphenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(2-hydroxy-3,5-diiodophenyl)methylidene]acetohydrazide (C27H25I2N5O2S)

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(=CC(=C4)I)I)O

InChI

InChI=1S/C27H25I2N5O2S/c1-27(2,3)19-11-9-17(10-12-19)25-32-33-26(34(25)21-7-5-4-6-8-21)37-16-23(35)31-30-15-18-13-20(28)14-22(29)24(18)36/h4-15,36H,16H2,1-3H3,(H,31,35)/b30-15+

InChIKey

DXTTZOARWJODSF-FJEPWZHXSA-N

Compound name

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)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]+	737.98908	243.1
[M+Na]+	759.97102	235.3
[M-H]-	735.97452	238.4
[M+NH4]+	755.01562	238.6
[M+K]+	775.94496	239.7
[M+H-H2O]+	719.97906	226.1
[M+HCOO]-	781.98000	246.4
[M+CH3COO]-	795.99565	256.0
[M+Na-2H]-	757.95647	224.6
[M]+	736.98125	240.3
[M]-	736.98235	240.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

737.98908

243.1

[M+Na]+

759.97102

235.3

[M-H]-

735.97452

238.4

[M+NH4]+

755.01562

238.6

[M+K]+

775.94496

239.7

[M+H-H2O]+

719.97906

226.1

[M+HCOO]-

781.98000

246.4

[M+CH3COO]-

795.99565

256.0

[M+Na-2H]-

757.95647

224.6

[M]+

736.98125

240.3

[M]-

736.98235

240.3

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-hydroxy-3,5-diiodophenyl)methylidene]acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe