CID 3161864

3-(3-hydroxy-5-isoxazolyl)propanoic acid

Structural Information

Molecular Formula
C6H7NO4
SMILES
C1=C(ONC1=O)CCC(=O)O
InChI
InChI=1S/C6H7NO4/c8-5-3-4(11-7-5)1-2-6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)
InChIKey
KUDOVWCIEXGFGN-UHFFFAOYSA-N
Compound name
3-(3-oxo-1,2-oxazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

63
Patents

157.0375 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.04478 127.8
[M+Na]+ 180.02672 136.6
[M-H]- 156.03022 128.5
[M+NH4]+ 175.07132 146.4
[M+K]+ 196.00066 135.8
[M+H-H2O]+ 140.03476 122.4
[M+HCOO]- 202.03570 149.1
[M+CH3COO]- 216.05135 168.3
[M+Na-2H]- 178.01217 133.3
[M]+ 157.03695 128.7
[M]- 157.03805 128.7
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