CID 595178

13580-88-6

Structural Information

Molecular Formula
C8H7N3O
SMILES
C1=CC=C2C(=C1)C(=NNC2=O)N
InChI
InChI=1S/C8H7N3O/c9-7-5-3-1-2-4-6(5)8(12)11-10-7/h1-4H,(H2,9,10)(H,11,12)
InChIKey
IUBSMBJKUKVEMK-UHFFFAOYSA-N
Compound name
4-amino-2H-phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

187
Patents

161.05891 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.06619 130.1
[M+Na]+ 184.04813 140.5
[M-H]- 160.05163 131.0
[M+NH4]+ 179.09273 148.4
[M+K]+ 200.02207 136.2
[M+H-H2O]+ 144.05617 123.3
[M+HCOO]- 206.05711 151.7
[M+CH3COO]- 220.07276 143.4
[M+Na-2H]- 182.03358 139.8
[M]+ 161.05836 127.6
[M]- 161.05946 127.6
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