CID 19622858

1006462-90-3

Structural Information

Molecular Formula
C7H8ClF3N2O2S
SMILES
CC1=C(C(=NN1CC(F)(F)F)C)S(=O)(=O)Cl
InChI
InChI=1S/C7H8ClF3N2O2S/c1-4-6(16(8,14)15)5(2)13(12-4)3-7(9,10)11/h3H2,1-2H3
InChIKey
CIUKNAYUXOIQHO-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.99472 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.00200 150.3
[M+Na]+ 298.98394 163.0
[M-H]- 274.98744 149.0
[M+NH4]+ 294.02854 167.8
[M+K]+ 314.95788 158.5
[M+H-H2O]+ 258.99198 143.1
[M+HCOO]- 320.99292 158.3
[M+CH3COO]- 335.00857 192.5
[M+Na-2H]- 296.96939 151.3
[M]+ 275.99417 153.0
[M]- 275.99527 153.0
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

No patent data available for this compound.