CID 679487

4-(nitromethyl)phthalazin-1(2h)-one

Structural Information

Molecular Formula
C9H7N3O3
SMILES
C1=CC=C2C(=C1)C(=NNC2=O)C[N+](=O)[O-]
InChI
InChI=1S/C9H7N3O3/c13-9-7-4-2-1-3-6(7)8(10-11-9)5-12(14)15/h1-4H,5H2,(H,11,13)
InChIKey
ZJFJGWQSWWFLRI-UHFFFAOYSA-N
Compound name
4-(nitromethyl)-2H-phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

205.04874 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.05602 137.8
[M+Na]+ 228.03796 146.7
[M-H]- 204.04146 139.0
[M+NH4]+ 223.08256 153.7
[M+K]+ 244.01190 139.0
[M+H-H2O]+ 188.04600 135.0
[M+HCOO]- 250.04694 159.7
[M+CH3COO]- 264.06259 176.3
[M+Na-2H]- 226.02341 149.0
[M]+ 205.04819 135.9
[M]- 205.04929 135.9
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

No patent data available for this compound.