CID 155821840

2490401-74-4

Structural Information

Molecular Formula

C₅H₅ClF₂N₂O₂S

SMILES

C1=CN(N=C1S(=O)(=O)Cl)CC(F)F

InChI

InChI=1S/C5H5ClF2N2O2S/c6-13(11,12)5-1-2-10(9-5)3-4(7)8/h1-2,4H,3H2

InChIKey

BCRMXNDAFYTRFB-UHFFFAOYSA-N

Compound name

1-(2,2-difluoroethyl)pyrazole-3-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 229.97284 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	230.98012	138.4
[M+Na]+	252.96206	149.8
[M-H]-	228.96556	137.9
[M+NH4]+	248.00666	157.1
[M+K]+	268.93600	146.2
[M+H-H2O]+	212.97010	131.5
[M+HCOO]-	274.97104	148.8
[M+CH3COO]-	288.98669	182.5
[M+Na-2H]-	250.94751	140.2
[M]+	229.97229	141.0
[M]-	229.97339	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe