PubChemLite - 2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(1-methyl-1h-pyrrol-2-yl)methylidene]acetohydrazide (C23H21ClN6OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N/N=C/C3=CC=CN3C)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C23H21ClN6OS/c1-16-5-11-19(12-6-16)30-22(17-7-9-18(24)10-8-17)27-28-23(30)32-15-21(31)26-25-14-20-4-3-13-29(20)2/h3-14H,15H2,1-2H3,(H,26,31)/b25-14+

InChIKey

SVNPJKUOFDLUKJ-AFUMVMLFSA-N

Compound name

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1-methylpyrrol-2-yl)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]+	465.12590	209.4
[M+Na]+	487.10784	224.8
[M+NH4]+	482.15244	215.6
[M+K]+	503.08178	217.4
[M-H]-	463.11134	216.4
[M+Na-2H]-	485.09329	219.5
[M]+	464.11807	214.3
[M]-	464.11917	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.12590

209.4

[M+Na]+

487.10784

224.8

[M+NH4]+

482.15244

215.6

[M+K]+

503.08178

217.4

[M-H]-

463.11134

216.4

[M+Na-2H]-

485.09329

219.5

[M]+

464.11807

214.3

[M]-

464.11917

214.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe