CID 360216

Nsc622213

Structural Information

Molecular Formula
C16H15NO3
SMILES
C1=CC=C(C(=C1)CCC(=O)C2=CC=CC=C2N)C(=O)O
InChI
InChI=1S/C16H15NO3/c17-14-8-4-3-7-13(14)15(18)10-9-11-5-1-2-6-12(11)16(19)20/h1-8H,9-10,17H2,(H,19,20)
InChIKey
ZPMRSROIKFOUBJ-UHFFFAOYSA-N
Compound name
2-[3-(2-aminophenyl)-3-oxopropyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.1052 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.11248 161.5
[M+Na]+ 292.09442 167.6
[M-H]- 268.09792 166.5
[M+NH4]+ 287.13902 176.2
[M+K]+ 308.06836 163.6
[M+H-H2O]+ 252.10246 153.9
[M+HCOO]- 314.10340 183.1
[M+CH3COO]- 328.11905 198.5
[M+Na-2H]- 290.07987 163.5
[M]+ 269.10465 160.1
[M]- 269.10575 160.1
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.