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

2
Patents

370.18927 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.196546 191.0
[M+Na]+ 393.178488 195.9
[M-H]- 369.181994 196.5
[M+NH4]+ 388.223093 202.0
[M+K]+ 409.152428 187.8
[M+H-H2O]+ 353.186530 185.4
[M+HCOO]- 415.187471 209.5
[M+CH3COO]- 429.203121 215.5
[M+Na-2H]- 391.163936 194.3
[M]+ 370.18872142 192.0
[M]- 370.18981858 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