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]+ 206.056016 137.8
[M+Na]+ 228.037958 146.7
[M-H]- 204.041464 139.0
[M+NH4]+ 223.082563 153.7
[M+K]+ 244.011898 139.0
[M+H-H2O]+ 188.046000 135.0
[M+HCOO]- 250.046941 159.7
[M+CH3COO]- 264.062591 176.3
[M+Na-2H]- 226.023406 149.0
[M]+ 205.04819142 135.9
[M]- 205.04928858 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.