CID 21893605

4-methylisoxazole-3-carboxylic acid

Structural Information

Molecular Formula
C5H5NO3
SMILES
CC1=CON=C1C(=O)O
InChI
InChI=1S/C5H5NO3/c1-3-2-9-6-4(3)5(7)8/h2H,1H3,(H,7,8)
InChIKey
OFLBJRPOLLXDSC-UHFFFAOYSA-N
Compound name
4-methyl-1,2-oxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

122
Patents

127.02694 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.03422 121.8
[M+Na]+ 150.01616 132.7
[M+NH4]+ 145.06076 128.9
[M+K]+ 165.99010 131.3
[M-H]- 126.01966 122.3
[M+Na-2H]- 148.00161 126.0
[M]+ 127.02639 123.2
[M]- 127.02749 123.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe