CID 97273

22177-46-4

Structural Information

Molecular Formula
C9H8N2O2
SMILES
C1C2=CC=CC=C2C(=O)N(C1=O)N
InChI
InChI=1S/C9H8N2O2/c10-11-8(12)5-6-3-1-2-4-7(6)9(11)13/h1-4H,5,10H2
InChIKey
LBNIVJQTSUZBGG-UHFFFAOYSA-N
Compound name
2-amino-4H-isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

7
Patents

176.05858 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.06586 133.5
[M+Na]+ 199.04780 142.8
[M-H]- 175.05130 136.6
[M+NH4]+ 194.09240 153.2
[M+K]+ 215.02174 139.8
[M+H-H2O]+ 159.05584 127.1
[M+HCOO]- 221.05678 155.0
[M+CH3COO]- 235.07243 182.2
[M+Na-2H]- 197.03325 140.3
[M]+ 176.05803 130.8
[M]- 176.05913 130.8
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