CID 19622862

1006462-96-9

Structural Information

Molecular Formula

C₆H₇ClF₂N₂O₂S

SMILES

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

InChI

InChI=1S/C6H7ClF2N2O2S/c1-4-5(14(7,12)13)2-11(10-4)3-6(8)9/h2,6H,3H2,1H3

InChIKey

VZDKAUYGTQUEAF-UHFFFAOYSA-N

Compound name

1-(2,2-difluoroethyl)-3-methylpyrazole-4-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 243.98848 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]+	244.995756	142.5
[M+Na]+	266.977698	154.3
[M-H]-	242.981204	142.1
[M+NH4]+	262.022303	160.9
[M+K]+	282.951638	150.4
[M+H-H2O]+	226.985740	135.7
[M+HCOO]-	288.986681	152.5
[M+CH3COO]-	303.002331	186.6
[M+Na-2H]-	264.963146	143.2
[M]+	243.98793142	145.8
[M]-	243.98902858	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.