CID 10329653

1-methyl-5-(trifluoromethyl)-1h-pyrazol-4-ol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

166.0354 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.042676 127.1
[M+Na]+ 189.024618 138.2
[M-H]- 165.028124 123.8
[M+NH4]+ 184.069223 146.7
[M+K]+ 204.998558 136.1
[M+H-H2O]+ 149.032660 119.1
[M+HCOO]- 211.033601 145.1
[M+CH3COO]- 225.049251 174.3
[M+Na-2H]- 187.010066 132.1
[M]+ 166.03485142 123.5
[M]- 166.03594858 123.5
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

patents stripe