CID 86035367

1-methyl-3-(prop-2-yn-1-yloxy)-5-(trifluoromethyl)-1h-pyrazole

Structural Information

Molecular Formula
C8H7F3N2O
SMILES
CN1C(=CC(=N1)OCC#C)C(F)(F)F
InChI
InChI=1S/C8H7F3N2O/c1-3-4-14-7-5-6(8(9,10)11)13(2)12-7/h1,5H,4H2,2H3
InChIKey
ZGAGPOPBBXEEIP-UHFFFAOYSA-N
Compound name
1-methyl-3-prop-2-ynoxy-5-(trifluoromethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.05104 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.058316 132.5
[M+Na]+ 227.040258 143.8
[M-H]- 203.043764 128.4
[M+NH4]+ 222.084863 148.5
[M+K]+ 243.014198 141.1
[M+H-H2O]+ 187.048300 117.2
[M+HCOO]- 249.049241 145.5
[M+CH3COO]- 263.064891 192.2
[M+Na-2H]- 225.025706 135.8
[M]+ 204.05049142 125.5
[M]- 204.05158858 125.5
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

No patent data available for this compound.