CID 47002128

1-difluoromethanesulfonyl-2-fluorobenzene

Structural Information

Molecular Formula

C₇H₅F₃O₂S

SMILES

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

InChI

InChI=1S/C7H5F3O2S/c8-5-3-1-2-4-6(5)13(11,12)7(9)10/h1-4,7H

InChIKey

FHJHSNGZQYRXDX-UHFFFAOYSA-N

Compound name

1-(difluoromethylsulfonyl)-2-fluorobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 209.99623 Da
Monoisotopic Mass: 2.2
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]+	211.00351	133.7
[M+Na]+	232.98545	143.6
[M-H]-	208.98895	134.2
[M+NH4]+	228.03005	153.0
[M+K]+	248.95939	140.6
[M+H-H2O]+	192.99349	126.0
[M+HCOO]-	254.99443	148.7
[M+CH3COO]-	269.01008	182.1
[M+Na-2H]-	230.97090	136.8
[M]+	209.99568	132.4
[M]-	209.99678	132.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe