CID 3050307

66170-03-4

Structural Information

Molecular Formula
C22H22ClNO5
SMILES
COC1=C(C=C(C=C1)C(C2=NC=CC3=CC(=C(C=C32)OC)OC)C(=O)CCl)OC
InChI
InChI=1S/C22H22ClNO5/c1-26-17-6-5-14(10-18(17)27-2)21(16(25)12-23)22-15-11-20(29-4)19(28-3)9-13(15)7-8-24-22/h5-11,21H,12H2,1-4H3
InChIKey
YHGYHRUDUWFLIS-UHFFFAOYSA-N
Compound name
3-chloro-1-(6,7-dimethoxyisoquinolin-1-yl)-1-(3,4-dimethoxyphenyl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.11865 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.12593 195.4
[M+Na]+ 438.10787 204.0
[M-H]- 414.11137 201.8
[M+NH4]+ 433.15247 206.4
[M+K]+ 454.08181 200.1
[M+H-H2O]+ 398.11591 186.2
[M+HCOO]- 460.11685 209.9
[M+CH3COO]- 474.13250 226.8
[M+Na-2H]- 436.09332 196.4
[M]+ 415.11810 205.9
[M]- 415.11920 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

No patent data available for this compound.