CID 96722766

2648865-88-5

Structural Information

Molecular Formula

C₁₁H₁₂ClNO₂

SMILES

COC(=O)[C@@H]1CC2=C(CN1)C=CC=C2Cl

InChI

InChI=1S/C11H12ClNO2/c1-15-11(14)10-5-8-7(6-13-10)3-2-4-9(8)12/h2-4,10,13H,5-6H2,1H3/t10-/m0/s1

InChIKey

ZJIFMIBVOWFPPG-JTQLQIEISA-N

Compound name

methyl (3S)-5-chloro-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 225.05565 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]+	226.062926	146.0
[M+Na]+	248.044868	154.2
[M-H]-	224.048374	147.5
[M+NH4]+	243.089473	164.3
[M+K]+	264.018808	149.6
[M+H-H2O]+	208.052910	140.4
[M+HCOO]-	270.053851	159.2
[M+CH3COO]-	284.069501	185.0
[M+Na-2H]-	246.030316	151.0
[M]+	225.05510142	145.5
[M]-	225.05619858	145.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe