CID 4589692

3-methyl-1,2-oxazole-4-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

876
Patents

127.02694 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.034216 120.2
[M+Na]+ 150.016158 129.7
[M-H]- 126.019664 122.6
[M+NH4]+ 145.060763 141.0
[M+K]+ 165.990098 130.3
[M+H-H2O]+ 110.024200 115.0
[M+HCOO]- 172.025141 143.0
[M+CH3COO]- 186.040791 166.4
[M+Na-2H]- 148.001606 126.8
[M]+ 127.02639142 122.0
[M]- 127.02748858 122.0
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