PubChemLite - 1-(4-amino-1,2,5-oxadiazol-3-yl)-n'-[(e)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-phenyl-1h-1,2,3-triazole-5-carbohydrazide (C20H17BrN8O4)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C(=CC(=C1)/C=N/NC(=O)C2=C(N=NN2C3=NON=C3N)C4=CC=CC=C4)Br)O

InChI

InChI=1S/C20H17BrN8O4/c1-2-32-14-9-11(8-13(21)17(14)30)10-23-25-20(31)16-15(12-6-4-3-5-7-12)24-28-29(16)19-18(22)26-33-27-19/h3-10,30H,2H2,1H3,(H2,22,26)(H,25,31)/b23-10+

InChIKey

ZLSMMAJFBFSIDP-AUEPDCJTSA-N

Compound name

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide

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]+	513.06288	201.1
[M+Na]+	535.04482	211.6
[M-H]-	511.04832	212.7
[M+NH4]+	530.08942	206.0
[M+K]+	551.01876	200.3
[M+H-H2O]+	495.05286	195.5
[M+HCOO]-	557.05380	221.2
[M+CH3COO]-	571.06945	211.4
[M+Na-2H]-	533.03027	203.9
[M]+	512.05505	223.6
[M]-	512.05615	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.06288

201.1

[M+Na]+

535.04482

211.6

[M-H]-

511.04832

212.7

[M+NH4]+

530.08942

206.0

[M+K]+

551.01876

200.3

[M+H-H2O]+

495.05286

195.5

[M+HCOO]-

557.05380

221.2

[M+CH3COO]-

571.06945

211.4

[M+Na-2H]-

533.03027

203.9

[M]+

512.05505

223.6

[M]-

512.05615

223.6

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-n'-[(e)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-phenyl-1h-1,2,3-triazole-5-carbohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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