CID 45482

63937-48-4

Structural Information

Molecular Formula
C21H25Cl2NO3
SMILES
CN1CCC2=CC(=C(C=C2C1CCC3=C(C(=CC(=C3)Cl)Cl)OC)OC)OC
InChI
InChI=1S/C21H25Cl2NO3/c1-24-8-7-13-10-19(25-2)20(26-3)12-16(13)18(24)6-5-14-9-15(22)11-17(23)21(14)27-4/h9-12,18H,5-8H2,1-4H3
InChIKey
LCRXWIKBUJLRRR-UHFFFAOYSA-N
Compound name
1-[2-(3,5-dichloro-2-methoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.12115 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.12843 195.3
[M+Na]+ 432.11037 205.2
[M-H]- 408.11387 200.7
[M+NH4]+ 427.15497 208.0
[M+K]+ 448.08431 198.9
[M+H-H2O]+ 392.11841 187.2
[M+HCOO]- 454.11935 203.6
[M+CH3COO]- 468.13500 225.7
[M+Na-2H]- 430.09582 194.5
[M]+ 409.12060 203.5
[M]- 409.12170 203.5
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.