PubChemLite - 2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(3-methoxyphenyl)methylidene]acetohydrazide (C25H22ClN5O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H22ClN5O2S/c1-17-6-12-21(13-7-17)31-24(19-8-10-20(26)11-9-19)29-30-25(31)34-16-23(32)28-27-15-18-4-3-5-22(14-18)33-2/h3-15H,16H2,1-2H3,(H,28,32)/b27-15+

InChIKey

HPHDZDFASJCBGK-JFLMPSFJSA-N

Compound name

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methoxyphenyl)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]+	492.12558	217.2
[M+Na]+	514.10752	232.9
[M+NH4]+	509.15212	223.6
[M+K]+	530.08146	223.1
[M-H]-	490.11102	225.0
[M+Na-2H]-	512.09297	227.8
[M]+	491.11775	222.5
[M]-	491.11885	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.12558

217.2

[M+Na]+

514.10752

232.9

[M+NH4]+

509.15212

223.6

[M+K]+

530.08146

223.1

[M-H]-

490.11102

225.0

[M+Na-2H]-

512.09297

227.8

[M]+

491.11775

222.5

[M]-

491.11885

222.5

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)-(3-methoxyphenyl)methylidene]acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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