CID 115105027

Methyl 3-(1,2,3,4-tetrahydroisoquinolin-6-yl)propanoate hydrochloride

Structural Information

Molecular Formula
C13H17NO2
SMILES
COC(=O)CCC1=CC2=C(CNCC2)C=C1
InChI
InChI=1S/C13H17NO2/c1-16-13(15)5-3-10-2-4-12-9-14-7-6-11(12)8-10/h2,4,8,14H,3,5-7,9H2,1H3
InChIKey
CAVGGFLBRXFNFB-UHFFFAOYSA-N
Compound name
methyl 3-(1,2,3,4-tetrahydroisoquinolin-6-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

219.12593 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.13321 150.0
[M+Na]+ 242.11515 155.5
[M-H]- 218.11865 150.8
[M+NH4]+ 237.15975 167.3
[M+K]+ 258.08909 152.2
[M+H-H2O]+ 202.12319 142.9
[M+HCOO]- 264.12413 167.0
[M+CH3COO]- 278.13978 186.1
[M+Na-2H]- 240.10060 154.9
[M]+ 219.12538 147.7
[M]- 219.12648 147.7
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

patents stripe