CID 466104

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

Structural Information

Molecular Formula
C17H18BrN
SMILES
C1CC(C2=C(C1)C=NC=C2)CCC3=CC=C(C=C3)Br
InChI
InChI=1S/C17H18BrN/c18-16-8-5-13(6-9-16)4-7-14-2-1-3-15-12-19-11-10-17(14)15/h5-6,8-12,14H,1-4,7H2
InChIKey
YEXPAQMTXKJCPR-UHFFFAOYSA-N
Compound name
5-[2-(4-bromophenyl)ethyl]-5,6,7,8-tetrahydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.06226 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.06954 168.1
[M+Na]+ 338.05148 177.3
[M-H]- 314.05498 175.8
[M+NH4]+ 333.09608 185.8
[M+K]+ 354.02542 164.6
[M+H-H2O]+ 298.05952 166.3
[M+HCOO]- 360.06046 184.8
[M+CH3COO]- 374.07611 180.5
[M+Na-2H]- 336.03693 174.7
[M]+ 315.06171 184.0
[M]- 315.06281 184.0
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.