CID 97949439

3-(trifluoromethyl)-1h-pyrazole-4-sulfonyl chloride

Structural Information

Molecular Formula
C4H2ClF3N2O2S
SMILES
C1=NNC(=C1S(=O)(=O)Cl)C(F)(F)F
InChI
InChI=1S/C4H2ClF3N2O2S/c5-13(11,12)2-1-9-10-3(2)4(6,7)8/h1H,(H,9,10)
InChIKey
YONJQBMSXDSBQL-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)-1H-pyrazole-4-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.94775 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.95503 137.8
[M+Na]+ 256.93697 149.7
[M-H]- 232.94047 134.8
[M+NH4]+ 251.98157 155.6
[M+K]+ 272.91091 145.0
[M+H-H2O]+ 216.94501 130.7
[M+HCOO]- 278.94595 145.3
[M+CH3COO]- 292.96160 178.6
[M+Na-2H]- 254.92242 141.0
[M]+ 233.94720 136.8
[M]- 233.94830 136.8
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.