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

35
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

literature stripe

Patent stripe

patents stripe