CID 16227295

705962-58-9

Structural Information

Molecular Formula
C13H13NO3
SMILES
CC1=CC=C(C=C1)C2=CN=C(O2)CCC(=O)O
InChI
InChI=1S/C13H13NO3/c1-9-2-4-10(5-3-9)11-8-14-12(17-11)6-7-13(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKey
KUHSHVDXDQXTQG-UHFFFAOYSA-N
Compound name
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

231.08954 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.09682 151.0
[M+Na]+ 254.07876 163.7
[M+NH4]+ 249.12336 158.1
[M+K]+ 270.05270 160.2
[M-H]- 230.08226 154.3
[M+Na-2H]- 252.06421 157.2
[M]+ 231.08899 153.6
[M]- 231.09009 153.6
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