PubChemLite - 2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(3,4-dihydroxyphenyl)methylidene]acetohydrazide (C24H20ClN5O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H20ClN5O3S/c1-15-2-9-19(10-3-15)30-23(17-5-7-18(25)8-6-17)28-29-24(30)34-14-22(33)27-26-13-16-4-11-20(31)21(32)12-16/h2-13,31-32H,14H2,1H3,(H,27,33)/b26-13+

InChIKey

SBBCLPZBPLCKHQ-LGJNPRDNSA-N

Compound name

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dihydroxyphenyl)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]+	494.10481	214.9
[M+Na]+	516.08675	223.4
[M-H]-	492.09025	223.7
[M+NH4]+	511.13135	219.9
[M+K]+	532.06069	214.5
[M+H-H2O]+	476.09479	204.4
[M+HCOO]-	538.09573	226.3
[M+CH3COO]-	552.11138	222.4
[M+Na-2H]-	514.07220	213.5
[M]+	493.09698	220.4
[M]-	493.09808	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.10481

214.9

[M+Na]+

516.08675

223.4

[M-H]-

492.09025

223.7

[M+NH4]+

511.13135

219.9

[M+K]+

532.06069

214.5

[M+H-H2O]+

476.09479

204.4

[M+HCOO]-

538.09573

226.3

[M+CH3COO]-

552.11138

222.4

[M+Na-2H]-

514.07220

213.5

[M]+

493.09698

220.4

[M]-

493.09808

220.4

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)-(3,4-dihydroxyphenyl)methylidene]acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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