CID 115105122

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

Structural Information

Molecular Formula
C13H17NO2
SMILES
COC(=O)CCC1CNCC2=CC=CC=C12
InChI
InChI=1S/C13H17NO2/c1-16-13(15)7-6-11-9-14-8-10-4-2-3-5-12(10)11/h2-5,11,14H,6-9H2,1H3
InChIKey
ZEKAIPQEZFPFHN-UHFFFAOYSA-N
Compound name
methyl 3-(1,2,3,4-tetrahydroisoquinolin-4-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.12593 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.133206 150.0
[M+Na]+ 242.115148 155.5
[M-H]- 218.118654 150.8
[M+NH4]+ 237.159753 167.3
[M+K]+ 258.089088 152.2
[M+H-H2O]+ 202.123190 142.9
[M+HCOO]- 264.124131 167.0
[M+CH3COO]- 278.139781 186.1
[M+Na-2H]- 240.100596 154.9
[M]+ 219.12538142 147.7
[M]- 219.12647858 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

No patent data available for this compound.