CID 570822

7207-10-5

Structural Information

Molecular Formula
C16H13NO4
SMILES
C1=CC=C(C=C1)C(=O)CC(=O)NC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C16H13NO4/c18-14(11-4-2-1-3-5-11)10-15(19)17-13-8-6-12(7-9-13)16(20)21/h1-9H,10H2,(H,17,19)(H,20,21)
InChIKey
WOQBMUQZUJEXTD-UHFFFAOYSA-N
Compound name
4-[(3-oxo-3-phenylpropanoyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

12
Patents

283.08447 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.09175 163.1
[M+Na]+ 306.07369 168.1
[M-H]- 282.07719 168.2
[M+NH4]+ 301.11829 176.9
[M+K]+ 322.04763 165.0
[M+H-H2O]+ 266.08173 155.1
[M+HCOO]- 328.08267 184.7
[M+CH3COO]- 342.09832 199.5
[M+Na-2H]- 304.05914 165.7
[M]+ 283.08392 162.3
[M]- 283.08502 162.3
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.