CID 5467321

Mls002701567

Structural Information

Molecular Formula
C18H15NO4
SMILES
COC1=C(C=C(C=C1)/C=C\2/C3=CC=CC=C3C(=O)NC2=O)OC
InChI
InChI=1S/C18H15NO4/c1-22-15-8-7-11(10-16(15)23-2)9-14-12-5-3-4-6-13(12)17(20)19-18(14)21/h3-10H,1-2H3,(H,19,20,21)/b14-9-
InChIKey
WOSBOVLYMBDENC-ZROIWOOFSA-N
Compound name
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

309.1001 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.10738 170.1
[M+Na]+ 332.08932 178.9
[M-H]- 308.09282 175.3
[M+NH4]+ 327.13392 183.9
[M+K]+ 348.06326 173.6
[M+H-H2O]+ 292.09736 161.5
[M+HCOO]- 354.09830 188.4
[M+CH3COO]- 368.11395 204.0
[M+Na-2H]- 330.07477 173.3
[M]+ 309.09955 170.5
[M]- 309.10065 170.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe