CID 1238616

1-methyl-3-(trifluoromethyl)-1h-pyrazol-5-ol

Structural Information

Molecular Formula
C5H5F3N2O
SMILES
CN1C(=O)C=C(N1)C(F)(F)F
InChI
InChI=1S/C5H5F3N2O/c1-10-4(11)2-3(9-10)5(6,7)8/h2,9H,1H3
InChIKey
WQRHIGNAKDJJKN-UHFFFAOYSA-N
Compound name
2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

501
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 126.4
[M+Na]+ 189.02462 137.7
[M-H]- 165.02812 123.1
[M+NH4]+ 184.06922 145.9
[M+K]+ 204.99856 134.9
[M+H-H2O]+ 149.03266 118.3
[M+HCOO]- 211.03360 144.5
[M+CH3COO]- 225.04925 173.5
[M+Na-2H]- 187.01007 131.3
[M]+ 166.03485 122.0
[M]- 166.03595 122.0
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