CID 721996

3-methyl-1-(4-nitrophenyl)-1h-pyrazol-5-ol

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
1
Annotation Hits

0
References

103
Patents

219.06439 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.07167 143.9
[M+Na]+ 242.05361 157.7
[M+NH4]+ 237.09821 150.7
[M+K]+ 258.02755 156.6
[M-H]- 218.05711 146.8
[M+Na-2H]- 240.03906 150.7
[M]+ 219.06384 146.3
[M]- 219.06494 146.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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