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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	240.078576	149.2
[M+Na]+	262.060518	158.8
[M-H]-	238.064024	151.3
[M+NH4]+	257.105123	169.2
[M+K]+	278.034458	154.2
[M+H-H2O]+	222.068560	144.3
[M+HCOO]-	284.069501	162.1
[M+CH3COO]-	298.085151	189.4
[M+Na-2H]-	260.045966	154.1
[M]+	239.07075142	149.9
[M]-	239.07184858	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.