CID 16789776

3-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)propanoic acid

Structural Information

Molecular Formula
C12H13NO3
SMILES
C1CC(=O)N(C2=CC=CC=C21)CCC(=O)O
InChI
InChI=1S/C12H13NO3/c14-11-6-5-9-3-1-2-4-10(9)13(11)8-7-12(15)16/h1-4H,5-8H2,(H,15,16)
InChIKey
YBSBSZPGEZVFTN-UHFFFAOYSA-N
Compound name
3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

219.08954 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.096816 146.5
[M+Na]+ 242.078758 153.5
[M-H]- 218.082264 147.9
[M+NH4]+ 237.123363 163.8
[M+K]+ 258.052698 150.4
[M+H-H2O]+ 202.086800 139.8
[M+HCOO]- 264.087741 164.2
[M+CH3COO]- 278.103391 186.2
[M+Na-2H]- 240.064206 151.4
[M]+ 219.08899142 145.1
[M]- 219.09008858 145.1
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

patents stripe