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 191.0
[M+Na]+ 393.17849 195.9
[M-H]- 369.18199 196.5
[M+NH4]+ 388.22309 202.0
[M+K]+ 409.15243 187.8
[M+H-H2O]+ 353.18653 185.4
[M+HCOO]- 415.18747 209.5
[M+CH3COO]- 429.20312 215.5
[M+Na-2H]- 391.16394 194.3
[M]+ 370.18872 192.0
[M]- 370.18982 192.0
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

patents stripe