CID 64399733

6,6-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C12H15NO3
SMILES
CC1(CCC2=C(C1)C=C(C(=O)N2)C(=O)O)C
InChI
InChI=1S/C12H15NO3/c1-12(2)4-3-9-7(6-12)5-8(11(15)16)10(14)13-9/h5H,3-4,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
HPGVNQSYTFVGDG-UHFFFAOYSA-N
Compound name
6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.1052 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.11248 147.2
[M+Na]+ 244.09442 155.8
[M-H]- 220.09792 148.0
[M+NH4]+ 239.13902 166.2
[M+K]+ 260.06836 152.1
[M+H-H2O]+ 204.10246 141.8
[M+HCOO]- 266.10340 163.3
[M+CH3COO]- 280.11905 184.6
[M+Na-2H]- 242.07987 152.1
[M]+ 221.10465 144.8
[M]- 221.10575 144.8
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.