CID 366736

Nsc635458

Structural Information

Molecular Formula
C20H24BrNO4
SMILES
COC1=C(C=C2C(NCCC2=C1)CC3=CC(=C(C=C3Br)OC)OC)OC
InChI
InChI=1S/C20H24BrNO4/c1-23-17-8-12-5-6-22-16(14(12)10-19(17)25-3)7-13-9-18(24-2)20(26-4)11-15(13)21/h8-11,16,22H,5-7H2,1-4H3
InChIKey
QKHZFXGDKKIIJA-UHFFFAOYSA-N
Compound name
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.08887 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.09615 193.0
[M+Na]+ 444.07809 202.7
[M-H]- 420.08159 200.0
[M+NH4]+ 439.12269 206.4
[M+K]+ 460.05203 191.3
[M+H-H2O]+ 404.08613 190.1
[M+HCOO]- 466.08707 207.4
[M+CH3COO]- 480.10272 221.5
[M+Na-2H]- 442.06354 195.0
[M]+ 421.08832 214.7
[M]- 421.08942 214.7
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

No patent data available for this compound.