CID 314768

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

Structural Information

Molecular Formula
C4H4N2O3
SMILES
CC1=NON=C1C(=O)O
InChI
InChI=1S/C4H4N2O3/c1-2-3(4(7)8)6-9-5-2/h1H3,(H,7,8)
InChIKey
GAIAHHRZVGJYQW-UHFFFAOYSA-N
Compound name
4-methyl-1,2,5-oxadiazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

367
Patents

128.02219 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.029466 120.0
[M+Na]+ 151.011408 130.0
[M-H]- 127.014914 121.0
[M+NH4]+ 146.056013 139.3
[M+K]+ 166.985348 130.7
[M+H-H2O]+ 111.019450 114.0
[M+HCOO]- 173.020391 141.8
[M+CH3COO]- 187.036041 166.2
[M+Na-2H]- 148.996856 126.9
[M]+ 128.02164142 121.9
[M]- 128.02273858 121.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe