PubChemLite - Methyl 4-{(e)-[({[5-(4-bromophenyl)-4-(2-methyl-2-propenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetyl)hydrazono]methyl}benzoate (C23H22BrN5O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H22BrN5O3S/c1-15(2)13-29-21(17-8-10-19(24)11-9-17)27-28-23(29)33-14-20(30)26-25-12-16-4-6-18(7-5-16)22(31)32-3/h4-12H,1,13-14H2,2-3H3,(H,26,30)/b25-12+

InChIKey

PYPOWVJRDYPLRF-BRJLIKDPSA-N

Compound name

methyl 4-[(E)-[[2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate

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]+	528.06998	205.6
[M+Na]+	550.05192	214.4
[M-H]-	526.05542	215.4
[M+NH4]+	545.09652	213.9
[M+K]+	566.02586	200.8
[M+H-H2O]+	510.05996	201.4
[M+HCOO]-	572.06090	220.1
[M+CH3COO]-	586.07655	242.6
[M+Na-2H]-	548.03737	205.1
[M]+	527.06215	229.3
[M]-	527.06325	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.06998

205.6

[M+Na]+

550.05192

214.4

[M-H]-

526.05542

215.4

[M+NH4]+

545.09652

213.9

[M+K]+

566.02586

200.8

[M+H-H2O]+

510.05996

201.4

[M+HCOO]-

572.06090

220.1

[M+CH3COO]-

586.07655

242.6

[M+Na-2H]-

548.03737

205.1

[M]+

527.06215

229.3

[M]-

527.06325

229.3

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

Methyl 4-{(e)-[({[5-(4-bromophenyl)-4-(2-methyl-2-propenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetyl)hydrazono]methyl}benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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