CID 27735

16174-88-2

Structural Information

Molecular Formula

C₁₄H₉F₃O₂S

SMILES

C1=CC=C(C(=C1)C(=O)O)SC2=CC=CC(=C2)C(F)(F)F

InChI

InChI=1S/C14H9F3O2S/c15-14(16,17)9-4-3-5-10(8-9)20-12-7-2-1-6-11(12)13(18)19/h1-8H,(H,18,19)

InChIKey

JFNWLZMHYFDRNE-UHFFFAOYSA-N

Compound name

2-[3-(trifluoromethyl)phenyl]sulfanylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 298.02753 Da
Monoisotopic Mass: 5.2
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]+	299.03481	166.5
[M+Na]+	321.01675	176.5
[M+NH4]+	316.06135	172.2
[M+K]+	336.99069	169.0
[M-H]-	297.02025	165.3
[M+Na-2H]-	319.00220	171.8
[M]+	298.02698	167.9
[M]-	298.02808	167.9

Literature stripe

literature stripe

Patent stripe

patents stripe