CID 10334118

697235-49-7

Structural Information

Molecular Formula
C16H15NO4
SMILES
C1=CC=C(C(=C1)C(=O)O)NC(=O)CCC2=CC=C(C=C2)O
InChI
InChI=1S/C16H15NO4/c18-12-8-5-11(6-9-12)7-10-15(19)17-14-4-2-1-3-13(14)16(20)21/h1-6,8-9,18H,7,10H2,(H,17,19)(H,20,21)
InChIKey
DLFOKZQWYFNKCL-UHFFFAOYSA-N
Compound name
2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

702
Patents

285.1001 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.107376 164.2
[M+Na]+ 308.089318 169.7
[M-H]- 284.092824 168.3
[M+NH4]+ 303.133923 177.7
[M+K]+ 324.063258 165.9
[M+H-H2O]+ 268.097360 156.5
[M+HCOO]- 330.098301 185.1
[M+CH3COO]- 344.113951 198.3
[M+Na-2H]- 306.074766 166.9
[M]+ 285.09955142 163.3
[M]- 285.10064858 163.3
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