CID 2782743

1,2-difluoro-4-(methylsulfonyl)benzene

Structural Information

Molecular Formula

C₇H₆F₂O₂S

SMILES

CS(=O)(=O)C1=CC(=C(C=C1)F)F

InChI

InChI=1S/C7H6F2O2S/c1-12(10,11)5-2-3-6(8)7(9)4-5/h2-4H,1H3

InChIKey

WMBJGJXMKCOHGG-UHFFFAOYSA-N

Compound name

1,2-difluoro-4-methylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 203
Patents: 192.00566 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]+	193.01294	130.7
[M+Na]+	214.99488	141.8
[M-H]-	190.99838	133.0
[M+NH4]+	210.03948	151.3
[M+K]+	230.96882	138.7
[M+H-H2O]+	175.00292	124.2
[M+HCOO]-	237.00386	147.8
[M+CH3COO]-	251.01951	179.6
[M+Na-2H]-	212.98033	134.8
[M]+	192.00511	131.5
[M]-	192.00621	131.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe