CID 16227589

3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanoic acid

Structural Information

Molecular Formula
C14H15NO3
SMILES
CC1=C(C=C(C=C1)C2=CN=C(O2)CCC(=O)O)C
InChI
InChI=1S/C14H15NO3/c1-9-3-4-11(7-10(9)2)12-8-15-13(18-12)5-6-14(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)
InChIKey
HLRWTSDBYAZNSW-UHFFFAOYSA-N
Compound name
3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.1052 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.11248 154.6
[M+Na]+ 268.09442 163.5
[M-H]- 244.09792 160.1
[M+NH4]+ 263.13902 170.8
[M+K]+ 284.06836 161.2
[M+H-H2O]+ 228.10246 147.7
[M+HCOO]- 290.10340 175.9
[M+CH3COO]- 304.11905 191.6
[M+Na-2H]- 266.07987 157.2
[M]+ 245.10465 157.9
[M]- 245.10575 157.9
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

No patent data available for this compound.