CID 11715511

1-acetyl-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

CC(=O)N1CCCC2=C1C=CC(=C2)C(=O)O

InChI

InChI=1S/C12H13NO3/c1-8(14)13-6-2-3-9-7-10(12(15)16)4-5-11(9)13/h4-5,7H,2-3,6H2,1H3,(H,15,16)

InChIKey

YUNHOVXBDRYDFL-UHFFFAOYSA-N

Compound name

1-acetyl-3,4-dihydro-2H-quinoline-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 219.08954 Da
Monoisotopic Mass: 1.2
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]+	220.096816	146.6
[M+Na]+	242.078758	153.4
[M-H]-	218.082264	148.2
[M+NH4]+	237.123363	164.0
[M+K]+	258.052698	150.9
[M+H-H2O]+	202.086800	140.1
[M+HCOO]-	264.087741	163.3
[M+CH3COO]-	278.103391	186.5
[M+Na-2H]-	240.064206	150.3
[M]+	219.08899142	144.5
[M]-	219.09008858	144.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe