CID 518566

1481-02-3

Structural Information

Molecular Formula
C5H5F3N2O
SMILES
CN1C(=O)CC(=N1)C(F)(F)F
InChI
InChI=1S/C5H5F3N2O/c1-10-4(11)2-3(9-10)5(6,7)8/h2H2,1H3
InChIKey
SYHYFYSGUQRNRS-UHFFFAOYSA-N
Compound name
2-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

52
Patents

166.0354 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.04268 127.2
[M+Na]+ 189.02462 137.9
[M-H]- 165.02812 124.9
[M+NH4]+ 184.06922 147.3
[M+K]+ 204.99856 136.4
[M+H-H2O]+ 149.03266 118.9
[M+HCOO]- 211.03360 145.4
[M+CH3COO]- 225.04925 176.4
[M+Na-2H]- 187.01007 131.7
[M]+ 166.03485 123.3
[M]- 166.03595 123.3
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.