CID 2794561

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

Structural Information

Molecular Formula
C5H4ClF3N2O2S
SMILES
CN1C=C(C(=N1)C(F)(F)F)S(=O)(=O)Cl
InChI
InChI=1S/C5H4ClF3N2O2S/c1-11-2-3(14(6,12)13)4(10-11)5(7,8)9/h2H,1H3
InChIKey
HJFWSNIHZZKYIK-UHFFFAOYSA-N
Compound name
1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

133
Patents

247.96341 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.97069 141.7
[M+Na]+ 270.95263 154.5
[M-H]- 246.95613 140.4
[M+NH4]+ 265.99723 160.0
[M+K]+ 286.92657 150.5
[M+H-H2O]+ 230.96067 134.5
[M+HCOO]- 292.96161 150.4
[M+CH3COO]- 306.97726 185.4
[M+Na-2H]- 268.93808 144.2
[M]+ 247.96286 143.3
[M]- 247.96396 143.3
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