CID 50896808

1245823-61-3

Structural Information

Molecular Formula
C6H6ClF3N2O2S
SMILES
CCN1C=C(C(=N1)C(F)(F)F)S(=O)(=O)Cl
InChI
InChI=1S/C6H6ClF3N2O2S/c1-2-12-3-4(15(7,13)14)5(11-12)6(8,9)10/h3H,2H2,1H3
InChIKey
FYMRKWVJFUASFG-UHFFFAOYSA-N
Compound name
1-ethyl-3-(trifluoromethyl)pyrazole-4-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

261.97906 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.986336 146.2
[M+Na]+ 284.968278 158.6
[M-H]- 260.971784 144.7
[M+NH4]+ 280.012883 164.0
[M+K]+ 300.942218 154.3
[M+H-H2O]+ 244.976320 138.9
[M+HCOO]- 306.977261 154.6
[M+CH3COO]- 320.992911 188.3
[M+Na-2H]- 282.953726 148.3
[M]+ 261.97851142 148.3
[M]- 261.97960858 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

patents stripe