CID 688330

3-(trifluoromethylthio)benzoic acid

Structural Information

Molecular Formula

C₈H₅F₃O₂S

SMILES

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

InChI

InChI=1S/C8H5F3O2S/c9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)

InChIKey

IVGAPIVNQABETQ-UHFFFAOYSA-N

Compound name

3-(trifluoromethylsulfanyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 120
Patents: 221.99623 Da
Monoisotopic Mass: 3.2
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]+	223.00351	147.9
[M+Na]+	244.98545	156.0
[M+NH4]+	240.03005	153.3
[M+K]+	260.95939	150.0
[M-H]-	220.98895	144.2
[M+Na-2H]-	242.97090	150.8
[M]+	221.99568	148.1
[M]-	221.99678	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe