CID 3050308

66170-04-5

Structural Information

Molecular Formula
C22H20Cl3NO5
SMILES
COC1=C(C=C(C=C1)C(C2=NC=CC3=CC(=C(C=C32)OC)OC)C(=O)C(Cl)(Cl)Cl)OC
InChI
InChI=1S/C22H20Cl3NO5/c1-28-15-6-5-13(10-16(15)29-2)19(21(27)22(23,24)25)20-14-11-18(31-4)17(30-3)9-12(14)7-8-26-20/h5-11,19H,1-4H3
InChIKey
OCPDHYZMIVSTOD-UHFFFAOYSA-N
Compound name
1,1,1-trichloro-3-(6,7-dimethoxyisoquinolin-1-yl)-3-(3,4-dimethoxyphenyl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.0407 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.04798 202.4
[M+Na]+ 506.02992 211.6
[M-H]- 482.03342 207.4
[M+NH4]+ 501.07452 211.7
[M+K]+ 522.00386 207.1
[M+H-H2O]+ 466.03796 195.1
[M+HCOO]- 528.03890 205.2
[M+CH3COO]- 542.05455 234.2
[M+Na-2H]- 504.01537 203.2
[M]+ 483.04015 214.1
[M]- 483.04125 214.1
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.