CID 721996

5-methyl-2-(4-nitrophenyl)-1h-pyrazol-3(2h)-one

Structural Information

Molecular Formula
C10H9N3O3
SMILES
CC1=CC(=O)N(N1)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H9N3O3/c1-7-6-10(14)12(11-7)8-2-4-9(5-3-8)13(15)16/h2-6,11H,1H3
InChIKey
RPUNZAYBJWRPCQ-UHFFFAOYSA-N
Compound name
5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

96
Patents

219.06439 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.071666 143.7
[M+Na]+ 242.053608 152.7
[M-H]- 218.057114 147.7
[M+NH4]+ 237.098213 159.8
[M+K]+ 258.027548 145.0
[M+H-H2O]+ 202.061650 140.6
[M+HCOO]- 264.062591 167.5
[M+CH3COO]- 278.078241 178.5
[M+Na-2H]- 240.039056 150.5
[M]+ 219.06384142 141.7
[M]- 219.06493858 141.7
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

patents stripe