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

21
Patents

205.04874 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.056016 139.0
[M+Na]+ 228.037958 147.6
[M-H]- 204.041464 142.8
[M+NH4]+ 223.082563 155.4
[M+K]+ 244.011898 140.1
[M+H-H2O]+ 188.046000 135.8
[M+HCOO]- 250.046941 163.2
[M+CH3COO]- 264.062591 174.3
[M+Na-2H]- 226.023406 147.0
[M]+ 205.04819142 136.3
[M]- 205.04928858 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