PubChemLite - 2-{[5-(4-bromophenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(3-ethoxy-2-hydroxyphenyl)methylidene]acetohydrazide (C25H22BrN5O3S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=CC(=C1O)/C=N/NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)Br

InChI

InChI=1S/C25H22BrN5O3S/c1-2-34-21-10-6-7-18(23(21)33)15-27-28-22(32)16-35-25-30-29-24(17-11-13-19(26)14-12-17)31(25)20-8-4-3-5-9-20/h3-15,33H,2,16H2,1H3,(H,28,32)/b27-15+

InChIKey

DOHGGTXYDJHPBK-JFLMPSFJSA-N

Compound name

2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)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]+	552.06998	210.0
[M+Na]+	574.05192	219.2
[M-H]-	550.05542	221.5
[M+NH4]+	569.09652	216.6
[M+K]+	590.02586	205.0
[M+H-H2O]+	534.05996	205.4
[M+HCOO]-	596.06090	225.2
[M+CH3COO]-	610.07655	219.4
[M+Na-2H]-	572.03737	211.6
[M]+	551.06215	232.8
[M]-	551.06325	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.06998

210.0

[M+Na]+

574.05192

219.2

[M-H]-

550.05542

221.5

[M+NH4]+

569.09652

216.6

[M+K]+

590.02586

205.0

[M+H-H2O]+

534.05996

205.4

[M+HCOO]-

596.06090

225.2

[M+CH3COO]-

610.07655

219.4

[M+Na-2H]-

572.03737

211.6

[M]+

551.06215

232.8

[M]-

551.06325

232.8

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)-(3-ethoxy-2-hydroxyphenyl)methylidene]acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe