CID 21522757

Sodium 3-methyl-1,2,4-oxadiazole-5-carboxylate

Structural Information

Molecular Formula

C₄H₄N₂O₃

SMILES

CC1=NOC(=N1)C(=O)O

InChI

InChI=1S/C4H4N2O3/c1-2-5-3(4(7)8)9-6-2/h1H3,(H,7,8)

InChIKey

NNNNJRNVSNNCGK-UHFFFAOYSA-N

Compound name

3-methyl-1,2,4-oxadiazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 123
Patents: 128.02219 Da
Monoisotopic Mass: 0.4
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]+	129.02947	120.0
[M+Na]+	151.01141	130.0
[M-H]-	127.01491	121.0
[M+NH4]+	146.05601	139.3
[M+K]+	166.98535	130.7
[M+H-H2O]+	111.01945	114.0
[M+HCOO]-	173.02039	141.8
[M+CH3COO]-	187.03604	166.2
[M+Na-2H]-	148.99686	126.9
[M]+	128.02164	121.9
[M]-	128.02274	121.9

Literature stripe

literature stripe

Patent stripe

patents stripe