PubChemLite - 2-{[5-(4-bromophenyl)-4-(2-methyl-2-propenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(2,4-dichlorophenyl)methylidene]acetohydrazide (C21H18BrCl2N5OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H18BrCl2N5OS/c1-13(2)11-29-20(14-3-6-16(22)7-4-14)27-28-21(29)31-12-19(30)26-25-10-15-5-8-17(23)9-18(15)24/h3-10H,1,11-12H2,2H3,(H,26,30)/b25-10+

InChIKey

JVGPNWFZTHEMDJ-KIBLKLHPSA-N

Compound name

2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dichlorophenyl)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]+	537.98653	202.6
[M+Na]+	559.96847	215.0
[M-H]-	535.97197	212.3
[M+NH4]+	555.01307	212.8
[M+K]+	575.94241	198.5
[M+H-H2O]+	519.97651	199.6
[M+HCOO]-	581.97745	209.0
[M+CH3COO]-	595.99310	241.3
[M+Na-2H]-	557.95392	201.9
[M]+	536.97870	227.7
[M]-	536.97980	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.98653

202.6

[M+Na]+

559.96847

215.0

[M-H]-

535.97197

212.3

[M+NH4]+

555.01307

212.8

[M+K]+

575.94241

198.5

[M+H-H2O]+

519.97651

199.6

[M+HCOO]-

581.97745

209.0

[M+CH3COO]-

595.99310

241.3

[M+Na-2H]-

557.95392

201.9

[M]+

536.97870

227.7

[M]-

536.97980

227.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe