CID 131606659

[1-(2,2,2-trifluoroethyl)-1h-pyrazol-3-yl]methanesulfonyl chloride

Structural Information

Molecular Formula
C6H6ClF3N2O2S
SMILES
C1=CN(N=C1CS(=O)(=O)Cl)CC(F)(F)F
InChI
InChI=1S/C6H6ClF3N2O2S/c7-15(13,14)3-5-1-2-12(11-5)4-6(8,9)10/h1-2H,3-4H2
InChIKey
UPKTWUKEAPGRGX-UHFFFAOYSA-N
Compound name
[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.97906 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.98634 146.6
[M+Na]+ 284.96828 158.2
[M-H]- 260.97178 144.8
[M+NH4]+ 280.01288 164.1
[M+K]+ 300.94222 153.9
[M+H-H2O]+ 244.97632 138.9
[M+HCOO]- 306.97726 155.0
[M+CH3COO]- 320.99291 187.2
[M+Na-2H]- 282.95373 149.3
[M]+ 261.97851 148.3
[M]- 261.97961 148.3
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

No patent data available for this compound.