CID 19622855

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

Structural Information

Molecular Formula
C5H4ClF3N2O2S
SMILES
C1=C(C=NN1CC(F)(F)F)S(=O)(=O)Cl
InChI
InChI=1S/C5H4ClF3N2O2S/c6-14(12,13)4-1-10-11(2-4)3-5(7,8)9/h1-2H,3H2
InChIKey
APYOSJHRHDKPEH-UHFFFAOYSA-N
Compound name
1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

247.96341 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.970686 142.1
[M+Na]+ 270.952628 154.1
[M-H]- 246.956134 140.4
[M+NH4]+ 265.997233 160.1
[M+K]+ 286.926568 150.1
[M+H-H2O]+ 230.960670 134.6
[M+HCOO]- 292.961611 150.8
[M+CH3COO]- 306.977261 184.2
[M+Na-2H]- 268.938076 145.3
[M]+ 247.96286142 143.4
[M]- 247.96395858 143.4
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