CID 85703894

Methyl 4-chloro-5,6,7,8-tetrahydroquinoline-2-carboxylate

Structural Information

Molecular Formula

C₁₁H₁₂ClNO₂

SMILES

COC(=O)C1=NC2=C(CCCC2)C(=C1)Cl

InChI

InChI=1S/C11H12ClNO2/c1-15-11(14)10-6-8(12)7-4-2-3-5-9(7)13-10/h6H,2-5H2,1H3

InChIKey

IBKVLEGTGNNBRU-UHFFFAOYSA-N

Compound name

methyl 4-chloro-5,6,7,8-tetrahydroquinoline-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 225.05565 Da
Monoisotopic Mass: 2.9
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]+	226.062926	145.6
[M+Na]+	248.044868	154.2
[M-H]-	224.048374	148.4
[M+NH4]+	243.089473	164.6
[M+K]+	264.018808	150.5
[M+H-H2O]+	208.052910	139.6
[M+HCOO]-	270.053851	160.3
[M+CH3COO]-	284.069501	187.6
[M+Na-2H]-	246.030316	151.0
[M]+	225.05510142	146.9
[M]-	225.05619858	146.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.