CID 89875986

1242326-13-1

Structural Information

Molecular Formula
C9H7N3O3
SMILES
C1=CC(=CC=C1N2C=CC(=O)N2)[N+](=O)[O-]
InChI
InChI=1S/C9H7N3O3/c13-9-5-6-11(10-9)7-1-3-8(4-2-7)12(14)15/h1-6H,(H,10,13)
InChIKey
NODVFTSWIAFZKL-UHFFFAOYSA-N
Compound name
2-(4-nitrophenyl)-1H-pyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

205.04874 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.05602 139.0
[M+Na]+ 228.03796 147.6
[M-H]- 204.04146 142.8
[M+NH4]+ 223.08256 155.4
[M+K]+ 244.01190 140.1
[M+H-H2O]+ 188.04600 135.8
[M+HCOO]- 250.04694 163.2
[M+CH3COO]- 264.06259 174.3
[M+Na-2H]- 226.02341 147.0
[M]+ 205.04819 136.3
[M]- 205.04929 136.3
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

patents stripe