CID 91962488

7694-84-0

Structural Information

Molecular Formula
C9H5N3O
SMILES
C1=CC=C2C(=C1)C(=NNC2=O)C#N
InChI
InChI=1S/C9H5N3O/c10-5-8-6-3-1-2-4-7(6)9(13)12-11-8/h1-4H,(H,12,13)
InChIKey
GROAJMVNMAXXRM-UHFFFAOYSA-N
Compound name
4-oxo-3H-phthalazine-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

171.04326 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.05054 135.0
[M+Na]+ 194.03248 147.1
[M-H]- 170.03598 135.1
[M+NH4]+ 189.07708 151.1
[M+K]+ 210.00642 141.5
[M+H-H2O]+ 154.04052 121.3
[M+HCOO]- 216.04146 152.0
[M+CH3COO]- 230.05711 146.5
[M+Na-2H]- 192.01793 143.5
[M]+ 171.04271 129.0
[M]- 171.04381 129.0
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.