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]+ 222.112476 147.2
[M+Na]+ 244.094418 155.8
[M-H]- 220.097924 148.0
[M+NH4]+ 239.139023 166.2
[M+K]+ 260.068358 152.1
[M+H-H2O]+ 204.102460 141.8
[M+HCOO]- 266.103401 163.3
[M+CH3COO]- 280.119051 184.6
[M+Na-2H]- 242.079866 152.1
[M]+ 221.10465142 144.8
[M]- 221.10574858 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.