CID 466112

5-[2-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydroisoquinoline

Structural Information

Molecular Formula
C17H17Cl2N
SMILES
C1CC(C2=C(C1)C=NC=C2)CCC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C17H17Cl2N/c18-16-7-5-12(10-17(16)19)4-6-13-2-1-3-14-11-20-9-8-15(13)14/h5,7-11,13H,1-4,6H2
InChIKey
MBSIVGTVYDCTEK-UHFFFAOYSA-N
Compound name
5-[2-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.0738 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.08108 168.7
[M+Na]+ 328.06302 177.3
[M-H]- 304.06652 173.1
[M+NH4]+ 323.10762 184.6
[M+K]+ 344.03696 169.3
[M+H-H2O]+ 288.07106 160.8
[M+HCOO]- 350.07200 177.7
[M+CH3COO]- 364.08765 179.1
[M+Na-2H]- 326.04847 172.5
[M]+ 305.07325 169.6
[M]- 305.07435 169.6
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.