CID 2774162

3-(difluoromethylthio)benzoic acid

Structural Information

Molecular Formula

C₈H₆F₂O₂S

SMILES

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

InChI

InChI=1S/C8H6F2O2S/c9-8(10)13-6-3-1-2-5(4-6)7(11)12/h1-4,8H,(H,11,12)

InChIKey

PMMXGBDANHYUQG-UHFFFAOYSA-N

Compound name

3-(difluoromethylsulfanyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 204.00566 Da
Monoisotopic Mass: 2.9
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]+	205.01294	140.8
[M+Na]+	226.99488	150.3
[M+NH4]+	222.03948	147.6
[M+K]+	242.96882	143.8
[M-H]-	202.99838	139.1
[M+Na-2H]-	224.98033	144.6
[M]+	204.00511	141.8
[M]-	204.00621	141.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe