CID 5468998

Nsc681109

Structural Information

Molecular Formula
C21H21NO6
SMILES
CN1C(=O)C2=CC(=C(C=C2/C(=C/C3=CC(=C(C=C3)OC)OC)/C1=O)OC)OC
InChI
InChI=1S/C21H21NO6/c1-22-20(23)14(8-12-6-7-16(25-2)17(9-12)26-3)13-10-18(27-4)19(28-5)11-15(13)21(22)24/h6-11H,1-5H3/b14-8-
InChIKey
GFMBUNRCQVVVFS-ZSOIEALJSA-N
Compound name
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-2-methylisoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.1369 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.14418 188.2
[M+Na]+ 406.12612 198.1
[M-H]- 382.12962 195.2
[M+NH4]+ 401.17072 200.2
[M+K]+ 422.10006 194.9
[M+H-H2O]+ 366.13416 178.8
[M+HCOO]- 428.13510 207.0
[M+CH3COO]- 442.15075 223.7
[M+Na-2H]- 404.11157 188.5
[M]+ 383.13635 195.5
[M]- 383.13745 195.5
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.