PubChemLite - N'-[(e)-(5-bromo-2-hydroxyphenyl)methylidene]-2-{[5-(4-bromophenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide (C23H17Br2N5O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H17Br2N5O2S/c24-17-8-6-15(7-9-17)22-28-29-23(30(22)19-4-2-1-3-5-19)33-14-21(32)27-26-13-16-12-18(25)10-11-20(16)31/h1-13,31H,14H2,(H,27,32)/b26-13+

InChIKey

INIDLZBTNJNOAU-LGJNPRDNSA-N

Compound name

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]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]+	585.95424	186.6
[M+Na]+	607.93618	195.4
[M-H]-	583.93968	197.6
[M+NH4]+	602.98078	194.6
[M+K]+	623.91012	178.6
[M+H-H2O]+	567.94422	192.0
[M+HCOO]-	629.94516	198.2
[M+CH3COO]-	643.96081	196.7
[M+Na-2H]-	605.92163	189.9
[M]+	584.94641	222.4
[M]-	584.94751	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.95424

186.6

[M+Na]+

607.93618

195.4

[M-H]-

583.93968

197.6

[M+NH4]+

602.98078

194.6

[M+K]+

623.91012

178.6

[M+H-H2O]+

567.94422

192.0

[M+HCOO]-

629.94516

198.2

[M+CH3COO]-

643.96081

196.7

[M+Na-2H]-

605.92163

189.9

[M]+

584.94641

222.4

[M]-

584.94751

222.4

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

N'-[(e)-(5-bromo-2-hydroxyphenyl)methylidene]-2-{[5-(4-bromophenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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