CID 45490

Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-(4-nitrobenzyl)-, hydrochloride

Structural Information

Molecular Formula
C19H22N2O4
SMILES
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)[N+](=O)[O-])OC)OC
InChI
InChI=1S/C19H22N2O4/c1-20-9-8-14-11-18(24-2)19(25-3)12-16(14)17(20)10-13-4-6-15(7-5-13)21(22)23/h4-7,11-12,17H,8-10H2,1-3H3
InChIKey
CTGNNOFXYBQQEZ-UHFFFAOYSA-N
Compound name
6,7-dimethoxy-2-methyl-1-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

342.15796 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.16524 181.4
[M+Na]+ 365.14718 187.3
[M-H]- 341.15068 187.4
[M+NH4]+ 360.19178 193.6
[M+K]+ 381.12112 179.6
[M+H-H2O]+ 325.15522 176.4
[M+HCOO]- 387.15616 200.7
[M+CH3COO]- 401.17181 209.6
[M+Na-2H]- 363.13263 185.9
[M]+ 342.15741 181.9
[M]- 342.15851 181.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe