CID 459434

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

Structural Information

Molecular Formula
C4H3F3N2O
SMILES
C1C(=NNC1=O)C(F)(F)F
InChI
InChI=1S/C4H3F3N2O/c5-4(6,7)2-1-3(10)9-8-2/h1H2,(H,9,10)
InChIKey
PMTWALQJNWEDLH-UHFFFAOYSA-N
Compound name
3-(trifluoromethyl)-1,4-dihydropyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

38
Patents

152.01974 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.02702 123.7
[M+Na]+ 175.00896 133.5
[M-H]- 151.01246 119.8
[M+NH4]+ 170.05356 143.3
[M+K]+ 190.98290 131.3
[M+H-H2O]+ 135.01700 115.5
[M+HCOO]- 197.01794 140.7
[M+CH3COO]- 211.03359 169.6
[M+Na-2H]- 172.99441 128.9
[M]+ 152.01919 117.1
[M]- 152.02029 117.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.