CID 366189

Nsc634516

Structural Information

Molecular Formula
C19H22BrNO3
SMILES
COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2)OC)OC)Br
InChI
InChI=1S/C19H22BrNO3/c1-22-17-5-4-12(8-15(17)20)9-16-14-11-19(24-3)18(23-2)10-13(14)6-7-21-16/h4-5,8,10-11,16,21H,6-7,9H2,1-3H3
InChIKey
YSOCJYPSQCCGNA-UHFFFAOYSA-N
Compound name
1-[(3-bromo-4-methoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

391.0783 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.08558 186.1
[M+Na]+ 414.06752 195.8
[M-H]- 390.07102 193.0
[M+NH4]+ 409.11212 200.7
[M+K]+ 430.04146 183.8
[M+H-H2O]+ 374.07556 183.7
[M+HCOO]- 436.07650 200.9
[M+CH3COO]- 450.09215 215.6
[M+Na-2H]- 412.05297 189.2
[M]+ 391.07775 205.9
[M]- 391.07885 205.9
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