2-{[5-(4-bromophenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(4-ethylphenyl)methylidene]acetohydrazide (C25H22BrN5OS)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)/C=N/NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)Br

InChI

InChI=1S/C25H22BrN5OS/c1-2-18-8-10-19(11-9-18)16-27-28-23(32)17-33-25-30-29-24(20-12-14-21(26)15-13-20)31(25)22-6-4-3-5-7-22/h3-16H,2,17H2,1H3,(H,28,32)/b27-16+

InChIKey

ILAOWGNVGIHEMG-JVWAILMASA-N

Compound name

2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethylphenyl)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]+	520.080076	205.7
[M+Na]+	542.062018	215.6
[M-H]-	518.065524	218.2
[M+NH4]+	537.106623	214.3
[M+K]+	558.035958	200.6
[M+H-H2O]+	502.070060	201.1
[M+HCOO]-	564.071001	222.1
[M+CH3COO]-	578.086651	215.9
[M+Na-2H]-	540.047466	207.7
[M]+	519.07225142	227.4
[M]-	519.07334858	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.080076

205.7

[M+Na]+

542.062018

215.6

[M-H]-

518.065524

218.2

[M+NH4]+

537.106623

214.3

[M+K]+

558.035958

200.6

[M+H-H2O]+

502.070060

201.1

[M+HCOO]-

564.071001

222.1

[M+CH3COO]-

578.086651

215.9

[M+Na-2H]-

540.047466

207.7

[M]+

519.07225142

227.4

[M]-

519.07334858

227.4

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-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(4-ethylphenyl)methylidene]acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe