N'-[(e)-(5-bromo-2-methoxyphenyl)methylidene]-2-{[5-(4-bromophenyl)-4-(2-methyl-2-propenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide (C22H21Br2N5O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H21Br2N5O2S/c1-14(2)12-29-21(15-4-6-17(23)7-5-15)27-28-22(29)32-13-20(30)26-25-11-16-10-18(24)8-9-19(16)31-3/h4-11H,1,12-13H2,2-3H3,(H,26,30)/b25-11+

InChIKey

NWEOEPFGZKHSCL-OPEKNORGSA-N

Compound name

N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-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]+	577.985576	186.0
[M+Na]+	599.967518	195.1
[M-H]-	575.971024	195.7
[M+NH4]+	595.012123	195.2
[M+K]+	615.941458	177.8
[M+H-H2O]+	559.975560	190.9
[M+HCOO]-	621.976501	197.3
[M+CH3COO]-	635.992151	246.2
[M+Na-2H]-	597.952966	187.4
[M]+	576.97775142	224.0
[M]-	576.97884858	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.985576

186.0

[M+Na]+

599.967518

195.1

[M-H]-

575.971024

195.7

[M+NH4]+

595.012123

195.2

[M+K]+

615.941458

177.8

[M+H-H2O]+

559.975560

190.9

[M+HCOO]-

621.976501

197.3

[M+CH3COO]-

635.992151

246.2

[M+Na-2H]-

597.952966

187.4

[M]+

576.97775142

224.0

[M]-

576.97884858

224.0

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-methoxyphenyl)methylidene]-2-{[5-(4-bromophenyl)-4-(2-methyl-2-propenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe