CID 3041924

2-(2'-phenylthio)phenylpropionic acid

Structural Information

Molecular Formula

C₁₅H₁₄O₂S

SMILES

CC(C1=CC=CC=C1SC2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C15H14O2S/c1-11(15(16)17)13-9-5-6-10-14(13)18-12-7-3-2-4-8-12/h2-11H,1H3,(H,16,17)

InChIKey

HKPDQCFSNKWQOH-UHFFFAOYSA-N

Compound name

2-(2-phenylsulfanylphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 258.07144 Da
Monoisotopic Mass: 4.0
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]+	259.07872	156.7
[M+Na]+	281.06066	170.1
[M+NH4]+	276.10526	165.5
[M+K]+	297.03460	161.2
[M-H]-	257.06416	160.9
[M+Na-2H]-	279.04611	165.0
[M]+	258.07089	160.3
[M]-	258.07199	160.3

Literature stripe

literature stripe

Patent stripe

patents stripe