PubChemLite - 2-{[5-(4-bromophenyl)-4-(2-methyl-2-propenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(3-chlorophenyl)methylidene]acetohydrazide (C21H19BrClN5OS)

Structural Information

Molecular Formula

SMILES

CC(=C)CN1C(=NN=C1SCC(=O)N/N=C/C2=CC(=CC=C2)Cl)C3=CC=C(C=C3)Br

InChI

InChI=1S/C21H19BrClN5OS/c1-14(2)12-28-20(16-6-8-17(22)9-7-16)26-27-21(28)30-13-19(29)25-24-11-15-4-3-5-18(23)10-15/h3-11H,1,12-13H2,2H3,(H,25,29)/b24-11+

InChIKey

WCWQNTPYZABQDK-BHGWPJFGSA-N

Compound name

2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-chlorophenyl)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]+	504.02550	198.4
[M+Na]+	526.00744	209.8
[M-H]-	502.01094	208.5
[M+NH4]+	521.05204	209.1
[M+K]+	541.98138	193.9
[M+H-H2O]+	486.01548	195.0
[M+HCOO]-	548.01642	209.7
[M+CH3COO]-	562.03207	236.9
[M+Na-2H]-	523.99289	198.9
[M]+	503.01767	222.4
[M]-	503.01877	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.02550

198.4

[M+Na]+

526.00744

209.8

[M-H]-

502.01094

208.5

[M+NH4]+

521.05204

209.1

[M+K]+

541.98138

193.9

[M+H-H2O]+

486.01548

195.0

[M+HCOO]-

548.01642

209.7

[M+CH3COO]-

562.03207

236.9

[M+Na-2H]-

523.99289

198.9

[M]+

503.01767

222.4

[M]-

503.01877

222.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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