CID 2736368

36389-07-8

Structural Information

Molecular Formula

C₉H₈N₂O₃

SMILES

CCOC(=O)C1=CC2=NON=C2C=C1

InChI

InChI=1S/C9H8N2O3/c1-2-13-9(12)6-3-4-7-8(5-6)11-14-10-7/h3-5H,2H2,1H3

InChIKey

ZTZZIZQMAQKOPC-UHFFFAOYSA-N

Compound name

ethyl 2,1,3-benzoxadiazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 23
Patents: 192.0535 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

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]+	193.060776	136.2
[M+Na]+	215.042718	147.0
[M-H]-	191.046224	139.6
[M+NH4]+	210.087323	154.8
[M+K]+	231.016658	146.5
[M+H-H2O]+	175.050760	129.2
[M+HCOO]-	237.051701	159.2
[M+CH3COO]-	251.067351	180.4
[M+Na-2H]-	213.028166	144.8
[M]+	192.05295142	142.0
[M]-	192.05404858	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe