PubChemLite - 2-{[5-(4-bromophenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(3,4,5-trimethoxyphenyl)methylidene]acetohydrazide (C26H24BrN5O4S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)/C=N/NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)Br

InChI

InChI=1S/C26H24BrN5O4S/c1-34-21-13-17(14-22(35-2)24(21)36-3)15-28-29-23(33)16-37-26-31-30-25(18-9-11-19(27)12-10-18)32(26)20-7-5-4-6-8-20/h4-15H,16H2,1-3H3,(H,29,33)/b28-15+

InChIKey

DOKQGLITBWQRFH-RWPZCVJISA-N

Compound name

2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4,5-trimethoxyphenyl)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]+	582.08052	217.5
[M+Na]+	604.06246	227.0
[M-H]-	580.06596	230.4
[M+NH4]+	599.10706	223.6
[M+K]+	620.03640	214.1
[M+H-H2O]+	564.07050	212.3
[M+HCOO]-	626.07144	233.7
[M+CH3COO]-	640.08709	251.5
[M+Na-2H]-	602.04791	218.5
[M]+	581.07269	243.7
[M]-	581.07379	243.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.08052

217.5

[M+Na]+

604.06246

227.0

[M-H]-

580.06596

230.4

[M+NH4]+

599.10706

223.6

[M+K]+

620.03640

214.1

[M+H-H2O]+

564.07050

212.3

[M+HCOO]-

626.07144

233.7

[M+CH3COO]-

640.08709

251.5

[M+Na-2H]-

602.04791

218.5

[M]+

581.07269

243.7

[M]-

581.07379

243.7

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe