CID 39939

2-phenyl-alpha-methyl-5-benzoxazoleacetic acid

Structural Information

Molecular Formula
C16H13NO3
SMILES
CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C16H13NO3/c1-10(16(18)19)12-7-8-14-13(9-12)17-15(20-14)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19)
InChIKey
KIUPORFCHKEHRJ-UHFFFAOYSA-N
Compound name
2-(2-phenyl-1,3-benzoxazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

267.08954 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.09682 158.5
[M+Na]+ 290.07876 173.2
[M+NH4]+ 285.12336 166.3
[M+K]+ 306.05270 169.0
[M-H]- 266.08226 162.9
[M+Na-2H]- 288.06421 165.9
[M]+ 267.08899 161.9
[M]- 267.09009 161.9
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

patents stripe