CID 6485422

1-(difluoromethyl)-3-methyl-1h-pyrazole-4-sulfonyl chloride

Structural Information

Molecular Formula
C5H5ClF2N2O2S
SMILES
CC1=NN(C=C1S(=O)(=O)Cl)C(F)F
InChI
InChI=1S/C5H5ClF2N2O2S/c1-3-4(13(6,11)12)2-10(9-3)5(7)8/h2,5H,1H3
InChIKey
KJILWYBETJFERM-UHFFFAOYSA-N
Compound name
1-(difluoromethyl)-3-methylpyrazole-4-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

229.97284 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.98012 137.9
[M+Na]+ 252.96206 150.1
[M-H]- 228.96556 137.7
[M+NH4]+ 248.00666 156.9
[M+K]+ 268.93600 146.5
[M+H-H2O]+ 212.97010 131.3
[M+HCOO]- 274.97104 148.2
[M+CH3COO]- 288.98669 183.6
[M+Na-2H]- 250.94751 139.1
[M]+ 229.97229 140.9
[M]- 229.97339 140.9
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