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

0
Patents

225.05565 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.06293 146.0
[M+Na]+ 248.04487 154.2
[M-H]- 224.04837 147.5
[M+NH4]+ 243.08947 164.3
[M+K]+ 264.01881 149.6
[M+H-H2O]+ 208.05291 140.4
[M+HCOO]- 270.05385 159.2
[M+CH3COO]- 284.06950 185.0
[M+Na-2H]- 246.03032 151.0
[M]+ 225.05510 145.5
[M]- 225.05620 145.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.