CID 45513

Isoquinoline, 1,2,3,4-tetrahydro-1-(4-chlorophenethyl)-6,7-dimethoxy-2,3-dimethyl-, hydrobromide

Structural Information

Molecular Formula
C21H26ClNO2
SMILES
CC1CC2=CC(=C(C=C2C(N1C)CCC3=CC=C(C=C3)Cl)OC)OC
InChI
InChI=1S/C21H26ClNO2/c1-14-11-16-12-20(24-3)21(25-4)13-18(16)19(23(14)2)10-7-15-5-8-17(22)9-6-15/h5-6,8-9,12-14,19H,7,10-11H2,1-4H3
InChIKey
BBGKOKJQNAKCQK-UHFFFAOYSA-N
Compound name
1-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

359.1652 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.17248 187.5
[M+Na]+ 382.15442 196.5
[M-H]- 358.15792 193.4
[M+NH4]+ 377.19902 201.6
[M+K]+ 398.12836 190.2
[M+H-H2O]+ 342.16246 178.8
[M+HCOO]- 404.16340 200.7
[M+CH3COO]- 418.17905 218.5
[M+Na-2H]- 380.13987 188.0
[M]+ 359.16465 192.7
[M]- 359.16575 192.7
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.