PubChemLite - 2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(2-hydroxy-3,5-diiodophenyl)methylidene]acetohydrazide (C24H18ClI2N5O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N/N=C/C3=C(C(=CC(=C3)I)I)O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C24H18ClI2N5O2S/c1-14-2-8-19(9-3-14)32-23(15-4-6-17(25)7-5-15)30-31-24(32)35-13-21(33)29-28-12-16-10-18(26)11-20(27)22(16)34/h2-12,34H,13H2,1H3,(H,29,33)/b28-12+

InChIKey

QPRJBHMWVDLKAN-KVSWJAHQSA-N

Compound name

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-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]+	729.90322	232.6
[M+Na]+	751.88516	226.9
[M-H]-	727.88866	228.4
[M+NH4]+	746.92976	229.4
[M+K]+	767.85910	230.5
[M+H-H2O]+	711.89320	216.2
[M+HCOO]-	773.89414	234.6
[M+CH3COO]-	787.90979	230.9
[M+Na-2H]-	749.87061	213.9
[M]+	728.89539	231.9
[M]-	728.89649	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

729.90322

232.6

[M+Na]+

751.88516

226.9

[M-H]-

727.88866

228.4

[M+NH4]+

746.92976

229.4

[M+K]+

767.85910

230.5

[M+H-H2O]+

711.89320

216.2

[M+HCOO]-

773.89414

234.6

[M+CH3COO]-

787.90979

230.9

[M+Na-2H]-

749.87061

213.9

[M]+

728.89539

231.9

[M]-

728.89649

231.9

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

2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-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