CID 702012

1-(4-fluorophenyl)-3-methyl-4,5-dihydro-1h-pyrazol-5-one

Structural Information

Molecular Formula
C10H9FN2O
SMILES
CC1=NN(C(=O)C1)C2=CC=C(C=C2)F
InChI
InChI=1S/C10H9FN2O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9/h2-5H,6H2,1H3
InChIKey
VJVFAPBCFDWAEX-UHFFFAOYSA-N
Compound name
2-(4-fluorophenyl)-5-methyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

111
Patents

192.06989 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.07717 137.6
[M+Na]+ 215.05911 148.0
[M-H]- 191.06261 141.1
[M+NH4]+ 210.10371 156.6
[M+K]+ 231.03305 144.7
[M+H-H2O]+ 175.06715 129.2
[M+HCOO]- 237.06809 159.4
[M+CH3COO]- 251.08374 182.9
[M+Na-2H]- 213.04456 141.5
[M]+ 192.06934 136.5
[M]- 192.07044 136.5
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