CID 27430

Isoquinoline, 1,2,3,4-tetrahydro-2-(3-(p-chlorophenyl)butyl)-6,7-dimethoxy-, maleate

Structural Information

Molecular Formula
C21H26ClNO2
SMILES
CC(CCN1CCC2=CC(=C(C=C2C1)OC)OC)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H26ClNO2/c1-15(16-4-6-19(22)7-5-16)8-10-23-11-9-17-12-20(24-2)21(25-3)13-18(17)14-23/h4-7,12-13,15H,8-11,14H2,1-3H3
InChIKey
QEYKVSJFGFOGHF-UHFFFAOYSA-N
Compound name
2-[3-(4-chlorophenyl)butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.1652 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.17248 187.0
[M+Na]+ 382.15442 193.8
[M-H]- 358.15792 192.1
[M+NH4]+ 377.19902 200.3
[M+K]+ 398.12836 187.9
[M+H-H2O]+ 342.16246 178.0
[M+HCOO]- 404.16340 199.2
[M+CH3COO]- 418.17905 216.9
[M+Na-2H]- 380.13987 187.8
[M]+ 359.16465 190.7
[M]- 359.16575 190.7
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.