CID 2779209

3-(pentafluorosulfanyl)benzoic acid

Structural Information

Molecular Formula

C₇H₅F₅O₂S

SMILES

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

InChI

InChI=1S/C7H5F5O2S/c8-15(9,10,11,12)6-3-1-2-5(4-6)7(13)14/h1-4H,(H,13,14)

InChIKey

AKFDIYXSRGLRAB-UHFFFAOYSA-N

Compound name

3-(pentafluoro-lambda6-sulfanyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 133
Patents: 247.99304 Da
Monoisotopic Mass: 5.4
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]+	249.00032	150.5
[M+Na]+	270.98226	156.5
[M+NH4]+	266.02686	153.9
[M+K]+	286.95620	151.5
[M-H]-	246.98576	145.0
[M+Na-2H]-	268.96771	151.9
[M]+	247.99249	149.6
[M]-	247.99359	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe