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]+ 232.096816 150.2
[M+Na]+ 254.078758 158.6
[M-H]- 230.082264 155.5
[M+NH4]+ 249.123363 166.6
[M+K]+ 270.052698 156.6
[M+H-H2O]+ 214.086800 143.2
[M+HCOO]- 276.087741 171.9
[M+CH3COO]- 290.103391 187.4
[M+Na-2H]- 252.064206 154.0
[M]+ 231.08899142 152.8
[M]- 231.09008858 152.8
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