CID 349435

4456-77-3

Structural Information

Molecular Formula
C9H7NO2
SMILES
C1C2=CC=CC=C2C(=O)NC1=O
InChI
InChI=1S/C9H7NO2/c11-8-5-6-3-1-2-4-7(6)9(12)10-8/h1-4H,5H2,(H,10,11,12)
InChIKey
QGNQEODJYRGEJX-UHFFFAOYSA-N
Compound name
4H-isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

1205
Patents

161.04768 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05496 129.6
[M+Na]+ 184.03690 138.4
[M-H]- 160.04040 131.5
[M+NH4]+ 179.08150 149.5
[M+K]+ 200.01084 134.9
[M+H-H2O]+ 144.04494 123.6
[M+HCOO]- 206.04588 149.2
[M+CH3COO]- 220.06153 174.1
[M+Na-2H]- 182.02235 137.3
[M]+ 161.04713 126.3
[M]- 161.04823 126.3
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