CID 137963836

2-chloro-7,7-dimethyl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C12H14ClNO2
SMILES
CC1(CCC2=CC(=C(N=C2C1)Cl)C(=O)O)C
InChI
InChI=1S/C12H14ClNO2/c1-12(2)4-3-7-5-8(11(15)16)10(13)14-9(7)6-12/h5H,3-4,6H2,1-2H3,(H,15,16)
InChIKey
KWDHHKLQLVJFJT-UHFFFAOYSA-N
Compound name
2-chloro-7,7-dimethyl-6,8-dihydro-5H-quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.0713 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.07858 149.2
[M+Na]+ 262.06052 158.8
[M-H]- 238.06402 151.3
[M+NH4]+ 257.10512 169.2
[M+K]+ 278.03446 154.2
[M+H-H2O]+ 222.06856 144.3
[M+HCOO]- 284.06950 162.1
[M+CH3COO]- 298.08515 189.4
[M+Na-2H]- 260.04597 154.1
[M]+ 239.07075 149.9
[M]- 239.07185 149.9
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.