CID 45531

Isoquinoline, 1,2,3,4-tetrahydro-1-(4-chlorophenethyl)-2-methyl-6,7,8-trimethoxy-, hydrobromide

Structural Information

Molecular Formula
C21H26ClNO3
SMILES
CN1CCC2=CC(=C(C(=C2C1CCC3=CC=C(C=C3)Cl)OC)OC)OC
InChI
InChI=1S/C21H26ClNO3/c1-23-12-11-15-13-18(24-2)20(25-3)21(26-4)19(15)17(23)10-7-14-5-8-16(22)9-6-14/h5-6,8-9,13,17H,7,10-12H2,1-4H3
InChIKey
UYIQXAYJXSJMHX-UHFFFAOYSA-N
Compound name
1-[2-(4-chlorophenyl)ethyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.16013 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.16741 190.4
[M+Na]+ 398.14935 199.1
[M-H]- 374.15285 196.3
[M+NH4]+ 393.19395 203.7
[M+K]+ 414.12329 193.6
[M+H-H2O]+ 358.15739 181.5
[M+HCOO]- 420.15833 203.7
[M+CH3COO]- 434.17398 220.6
[M+Na-2H]- 396.13480 191.0
[M]+ 375.15958 197.0
[M]- 375.16068 197.0
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.