CID 19622857

1-(2,2-difluoroethyl)-1h-pyrazole-4-sulfonyl chloride

Structural Information

Molecular Formula
C5H5ClF2N2O2S
SMILES
C1=C(C=NN1CC(F)F)S(=O)(=O)Cl
InChI
InChI=1S/C5H5ClF2N2O2S/c6-13(11,12)4-1-9-10(2-4)3-5(7)8/h1-2,5H,3H2
InChIKey
CRQMKTOAMCCPJH-UHFFFAOYSA-N
Compound name
1-(2,2-difluoroethyl)pyrazole-4-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

229.97284 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.98012 138.4
[M+Na]+ 252.96206 149.8
[M-H]- 228.96556 137.9
[M+NH4]+ 248.00666 157.1
[M+K]+ 268.93600 146.2
[M+H-H2O]+ 212.97010 131.5
[M+HCOO]- 274.97104 148.8
[M+CH3COO]- 288.98669 182.5
[M+Na-2H]- 250.94751 140.2
[M]+ 229.97229 141.0
[M]- 229.97339 141.0
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