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	211.4
[M+Na]+	487.10784	222.2
[M-H]-	463.11134	222.4
[M+NH4]+	482.15244	219.9
[M+K]+	503.08178	213.6
[M+H-H2O]+	447.11588	200.4
[M+HCOO]-	509.11682	226.7
[M+CH3COO]-	523.13247	220.8
[M+Na-2H]-	485.09329	208.9
[M]+	464.11807	219.7
[M]-	464.11917	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.12590

211.4

[M+Na]+

487.10784

222.2

[M-H]-

463.11134

222.4

[M+NH4]+

482.15244

219.9

[M+K]+

503.08178

213.6

[M+H-H2O]+

447.11588

200.4

[M+HCOO]-

509.11682

226.7

[M+CH3COO]-

523.13247

220.8

[M+Na-2H]-

485.09329

208.9

[M]+

464.11807

219.7

[M]-

464.11917

219.7

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

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