CID 45496

Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-(4-nitrophenethyl)methyl-, hydrobromide

Structural Information

Molecular Formula
C21H26N2O4
SMILES
CN1CCC2=CC(=C(C=C2C1CCCC3=CC=C(C=C3)[N+](=O)[O-])OC)OC
InChI
InChI=1S/C21H26N2O4/c1-22-12-11-16-13-20(26-2)21(27-3)14-18(16)19(22)6-4-5-15-7-9-17(10-8-15)23(24)25/h7-10,13-14,19H,4-6,11-12H2,1-3H3
InChIKey
XUULPTJOTQZMTQ-UHFFFAOYSA-N
Compound name
6,7-dimethoxy-2-methyl-1-[3-(4-nitrophenyl)propyl]-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.18927 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.19655 188.8
[M+Na]+ 393.17849 203.4
[M+NH4]+ 388.22309 196.2
[M+K]+ 409.15243 197.7
[M-H]- 369.18199 194.3
[M+Na-2H]- 391.16394 194.6
[M]+ 370.18872 192.4
[M]- 370.18982 192.4
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.