CID 67059

2-pyrazolin-5-one, 3-methyl-1-(m-nitrophenyl)-

Structural Information

Molecular Formula
C10H9N3O3
SMILES
CC1=NN(C(=O)C1)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H9N3O3/c1-7-5-10(14)12(11-7)8-3-2-4-9(6-8)13(15)16/h2-4,6H,5H2,1H3
InChIKey
BNILDNQGLCOHLV-UHFFFAOYSA-N
Compound name
5-methyl-2-(3-nitrophenyl)-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

63
Patents

219.06439 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.071666 144.7
[M+Na]+ 242.053608 153.3
[M-H]- 218.057114 149.8
[M+NH4]+ 237.098213 161.5
[M+K]+ 258.027548 146.7
[M+H-H2O]+ 202.061650 141.5
[M+HCOO]- 264.062591 168.7
[M+CH3COO]- 278.078241 181.5
[M+Na-2H]- 240.039056 151.0
[M]+ 219.06384142 143.2
[M]- 219.06493858 143.2
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