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

6
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 127.1
[M+Na]+ 189.02462 138.2
[M-H]- 165.02812 123.8
[M+NH4]+ 184.06922 146.7
[M+K]+ 204.99856 136.1
[M+H-H2O]+ 149.03266 119.1
[M+HCOO]- 211.03360 145.1
[M+CH3COO]- 225.04925 174.3
[M+Na-2H]- 187.01007 132.1
[M]+ 166.03485 123.5
[M]- 166.03595 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