CID 5469072

Nsc682563

Structural Information

Molecular Formula
C17H11NO4
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C\3/C4=CC=CC=C4C(=O)NC3=O
InChI
InChI=1S/C17H11NO4/c19-16-12-4-2-1-3-11(12)13(17(20)18-16)7-10-5-6-14-15(8-10)22-9-21-14/h1-8H,9H2,(H,18,19,20)/b13-7-
InChIKey
YQAYURQPWKSPDG-QPEQYQDCSA-N
Compound name
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.06882 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.07610 163.7
[M+Na]+ 316.05804 172.8
[M-H]- 292.06154 171.1
[M+NH4]+ 311.10264 178.1
[M+K]+ 332.03198 169.1
[M+H-H2O]+ 276.06608 156.4
[M+HCOO]- 338.06702 179.7
[M+CH3COO]- 352.08267 175.3
[M+Na-2H]- 314.04349 168.3
[M]+ 293.06827 162.9
[M]- 293.06937 162.9
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.