PubChemLite - 2-{[5-(4-bromophenyl)-4-(2-methyl-2-propenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(2-hydroxyphenyl)methylidene]acetohydrazide (C21H20BrN5O2S)

Structural Information

Molecular Formula

SMILES

CC(=C)CN1C(=NN=C1SCC(=O)N/N=C/C2=CC=CC=C2O)C3=CC=C(C=C3)Br

InChI

InChI=1S/C21H20BrN5O2S/c1-14(2)12-27-20(15-7-9-17(22)10-8-15)25-26-21(27)30-13-19(29)24-23-11-16-5-3-4-6-18(16)28/h3-11,28H,1,12-13H2,2H3,(H,24,29)/b23-11+

InChIKey

SWKRJIAELFXKEC-FOKLQQMPSA-N

Compound name

2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(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]+	486.05940	195.4
[M+Na]+	508.04134	205.1
[M-H]-	484.04484	204.1
[M+NH4]+	503.08594	204.9
[M+K]+	524.01528	190.3
[M+H-H2O]+	468.04938	191.6
[M+HCOO]-	530.05032	209.8
[M+CH3COO]-	544.06597	233.7
[M+Na-2H]-	506.02679	196.0
[M]+	485.05157	216.8
[M]-	485.05267	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.05940

195.4

[M+Na]+

508.04134

205.1

[M-H]-

484.04484

204.1

[M+NH4]+

503.08594

204.9

[M+K]+

524.01528

190.3

[M+H-H2O]+

468.04938

191.6

[M+HCOO]-

530.05032

209.8

[M+CH3COO]-

544.06597

233.7

[M+Na-2H]-

506.02679

196.0

[M]+

485.05157

216.8

[M]-

485.05267

216.8

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-(2-methyl-2-propenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(2-hydroxyphenyl)methylidene]acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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