CID 50896752

1245822-61-0

Structural Information

Molecular Formula

C₅H₅ClF₂N₂O₂S

SMILES

CN1C(=CC(=N1)C(F)F)S(=O)(=O)Cl

InChI

InChI=1S/C5H5ClF2N2O2S/c1-10-4(13(6,11)12)2-3(9-10)5(7)8/h2,5H,1H3

InChIKey

WVBYLZBJKDWXBT-UHFFFAOYSA-N

Compound name

3-(difluoromethyl)-1-methylpyrazole-5-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 229.97284 Da
Monoisotopic Mass: 1.2
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	137.9
[M+Na]+	252.96206	150.1
[M-H]-	228.96556	137.7
[M+NH4]+	248.00666	156.9
[M+K]+	268.93600	146.5
[M+H-H2O]+	212.97010	131.3
[M+HCOO]-	274.97104	148.2
[M+CH3COO]-	288.98669	183.6
[M+Na-2H]-	250.94751	139.1
[M]+	229.97229	140.9
[M]-	229.97339	140.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe