CID 53536

76752-11-9

Structural Information

Molecular Formula
C17H13NO5
SMILES
CC(C(=O)O)N1C2=C(C=C(C=C2)C(=O)C3=CC=CC=C3)OC1=O
InChI
InChI=1S/C17H13NO5/c1-10(16(20)21)18-13-8-7-12(9-14(13)23-17(18)22)15(19)11-5-3-2-4-6-11/h2-10H,1H3,(H,20,21)
InChIKey
DWZGSXBZMDUMHX-UHFFFAOYSA-N
Compound name
2-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.07938 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.08666 166.9
[M+Na]+ 334.06860 180.4
[M+NH4]+ 329.11320 172.7
[M+K]+ 350.04254 178.1
[M-H]- 310.07210 169.7
[M+Na-2H]- 332.05405 172.5
[M]+ 311.07883 169.5
[M]- 311.07993 169.5
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.