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]+ 230.980116 138.4
[M+Na]+ 252.962058 149.8
[M-H]- 228.965564 137.9
[M+NH4]+ 248.006663 157.1
[M+K]+ 268.935998 146.2
[M+H-H2O]+ 212.970100 131.5
[M+HCOO]- 274.971041 148.8
[M+CH3COO]- 288.986691 182.5
[M+Na-2H]- 250.947506 140.2
[M]+ 229.97229142 141.0
[M]- 229.97338858 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