CID 10640

Isoquinoline-1,3,4(2h)-trione

Structural Information

Molecular Formula
C9H5NO3
SMILES
C1=CC=C2C(=C1)C(=O)C(=O)NC2=O
InChI
InChI=1S/C9H5NO3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13/h1-4H,(H,10,12,13)
InChIKey
YIOFGHHAURBGSJ-UHFFFAOYSA-N
Compound name
isoquinoline-1,3,4-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

103
Patents

175.02695 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.03423 130.9
[M+Na]+ 198.01617 140.9
[M-H]- 174.01967 133.3
[M+NH4]+ 193.06077 150.4
[M+K]+ 213.99011 137.4
[M+H-H2O]+ 158.02421 125.1
[M+HCOO]- 220.02515 150.9
[M+CH3COO]- 234.04080 176.6
[M+Na-2H]- 196.00162 138.1
[M]+ 175.02640 128.9
[M]- 175.02750 128.9
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