CID 39103900

2-(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)acetic acid

Structural Information

Molecular Formula

C₁₂H₁₅NO₂

SMILES

CN1CCCC2=C1C=CC(=C2)CC(=O)O

InChI

InChI=1S/C12H15NO2/c1-13-6-2-3-10-7-9(8-12(14)15)4-5-11(10)13/h4-5,7H,2-3,6,8H2,1H3,(H,14,15)

InChIKey

NLRHKYZSJBGPAM-UHFFFAOYSA-N

Compound name

2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 205.11028 Da
Monoisotopic Mass: 1.9
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]+	206.117556	144.9
[M+Na]+	228.099498	151.8
[M-H]-	204.103004	146.4
[M+NH4]+	223.144103	163.0
[M+K]+	244.073438	148.7
[M+H-H2O]+	188.107540	138.3
[M+HCOO]-	250.108481	162.3
[M+CH3COO]-	264.124131	184.9
[M+Na-2H]-	226.084946	149.8
[M]+	205.10973142	142.8
[M]-	205.11082858	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe