CID 6485422

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

Structural Information

Molecular Formula

C₅H₅ClF₂N₂O₂S

SMILES

CC1=NN(C=C1S(=O)(=O)Cl)C(F)F

InChI

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

InChIKey

KJILWYBETJFERM-UHFFFAOYSA-N

Compound name

1-(difluoromethyl)-3-methylpyrazole-4-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 229.97284 Da
Monoisotopic Mass: 1.5
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]+	230.980116	137.9
[M+Na]+	252.962058	150.1
[M-H]-	228.965564	137.7
[M+NH4]+	248.006663	156.9
[M+K]+	268.935998	146.5
[M+H-H2O]+	212.970100	131.3
[M+HCOO]-	274.971041	148.2
[M+CH3COO]-	288.986691	183.6
[M+Na-2H]-	250.947506	139.1
[M]+	229.97229142	140.9
[M]-	229.97338858	140.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe