CID 53976045

3-(trifluoromethyl)-1h-pyrazol-4-ol

Structural Information

Molecular Formula
C4H3F3N2O
SMILES
C1=NNC(=C1O)C(F)(F)F
InChI
InChI=1S/C4H3F3N2O/c5-4(6,7)3-2(10)1-8-9-3/h1,10H,(H,8,9)
InChIKey
JUZMUPCRIGXYQZ-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)-1H-pyrazol-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

152.01974 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.02702 123.4
[M+Na]+ 175.00896 133.4
[M-H]- 151.01246 118.4
[M+NH4]+ 170.05356 142.4
[M+K]+ 190.98290 130.7
[M+H-H2O]+ 135.01700 115.4
[M+HCOO]- 197.01794 140.1
[M+CH3COO]- 211.03359 167.5
[M+Na-2H]- 172.99441 129.1
[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