CID 53531

Jpb 52

Structural Information

Molecular Formula
C17H13NO5
SMILES
C1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)N(C(=O)O3)CCC(=O)O
InChI
InChI=1S/C17H13NO5/c19-15(20)8-9-18-13-7-6-12(10-14(13)23-17(18)22)16(21)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,19,20)
InChIKey
HHGQHMARMJYJMK-UHFFFAOYSA-N
Compound name
3-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.07938 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.08666 167.5
[M+Na]+ 334.06860 177.1
[M-H]- 310.07210 174.3
[M+NH4]+ 329.11320 181.3
[M+K]+ 350.04254 174.2
[M+H-H2O]+ 294.07664 159.8
[M+HCOO]- 356.07758 188.6
[M+CH3COO]- 370.09323 202.1
[M+Na-2H]- 332.05405 171.2
[M]+ 311.07883 172.8
[M]- 311.07993 172.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.