CID 131115340

1935901-22-6

Structural Information

Molecular Formula
C7H8ClF3N2O
SMILES
CC1=NN(C(=C1CO)Cl)CC(F)(F)F
InChI
InChI=1S/C7H8ClF3N2O/c1-4-5(2-14)6(8)13(12-4)3-7(9,10)11/h14H,2-3H2,1H3
InChIKey
PWLHLMDEYFZYMV-UHFFFAOYSA-N
Compound name
[5-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.02773 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.03501 141.3
[M+Na]+ 251.01695 153.0
[M-H]- 227.02045 137.8
[M+NH4]+ 246.06155 159.4
[M+K]+ 266.99089 148.4
[M+H-H2O]+ 211.02499 133.5
[M+HCOO]- 273.02593 153.9
[M+CH3COO]- 287.04158 185.4
[M+Na-2H]- 249.00240 144.1
[M]+ 228.02718 140.5
[M]- 228.02828 140.5
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.