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]+ 284.091746 163.1
[M+Na]+ 306.073688 168.1
[M-H]- 282.077194 168.2
[M+NH4]+ 301.118293 176.9
[M+K]+ 322.047628 165.0
[M+H-H2O]+ 266.081730 155.1
[M+HCOO]- 328.082671 184.7
[M+CH3COO]- 342.098321 199.5
[M+Na-2H]- 304.059136 165.7
[M]+ 283.08392142 162.3
[M]- 283.08501858 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

literature stripe

Patent stripe

patents stripe