CID 80816

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

Structural Information

Molecular Formula
C10H9N3O3
SMILES
CC1=NN(C(=O)C1)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/h2-5H,6H2,1H3
InChIKey
MYPAMGFTHVEING-UHFFFAOYSA-N
Compound name
5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

125
Patents

219.06439 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.07167 144.7
[M+Na]+ 242.05361 153.3
[M-H]- 218.05711 149.8
[M+NH4]+ 237.09821 161.5
[M+K]+ 258.02755 146.7
[M+H-H2O]+ 202.06165 141.5
[M+HCOO]- 264.06259 168.7
[M+CH3COO]- 278.07824 181.5
[M+Na-2H]- 240.03906 151.0
[M]+ 219.06384 143.2
[M]- 219.06494 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