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]+ 220.09682 146.5
[M+Na]+ 242.07876 153.5
[M-H]- 218.08226 147.9
[M+NH4]+ 237.12336 163.8
[M+K]+ 258.05270 150.4
[M+H-H2O]+ 202.08680 139.8
[M+HCOO]- 264.08774 164.2
[M+CH3COO]- 278.10339 186.2
[M+Na-2H]- 240.06421 151.4
[M]+ 219.08899 145.1
[M]- 219.09009 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