CID 2366513

2-(3,4-dimethoxyphenyl)-4-(ethoxymethylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione

Structural Information

Molecular Formula
C20H19NO5
SMILES
CCO/C=C/1\C2=CC=CC=C2C(=O)N(C1=O)C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C20H19NO5/c1-4-26-12-16-14-7-5-6-8-15(14)19(22)21(20(16)23)13-9-10-17(24-2)18(11-13)25-3/h5-12H,4H2,1-3H3/b16-12+
InChIKey
OKOZJPGBXRUYLB-FOWTUZBSSA-N
Compound name
(4E)-2-(3,4-dimethoxyphenyl)-4-(ethoxymethylidene)isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.1263 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.13358 181.5
[M+Na]+ 376.11552 190.4
[M-H]- 352.11902 187.9
[M+NH4]+ 371.16012 194.3
[M+K]+ 392.08946 186.3
[M+H-H2O]+ 336.12356 172.0
[M+HCOO]- 398.12450 200.6
[M+CH3COO]- 412.14015 215.8
[M+Na-2H]- 374.10097 183.5
[M]+ 353.12575 186.2
[M]- 353.12685 186.2
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.