CID 3085267

63547-24-0

Structural Information

Molecular Formula

C₁₅H₁₄O₃S

SMILES

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

InChI

InChI=1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)

InChIKey

QARQPIWTMBRJFX-UHFFFAOYSA-N

Compound name

2-benzhydrylsulfinylacetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 551
Patents: 274.06638 Da
Monoisotopic Mass: 2.4
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]+	275.07366	160.8
[M+Na]+	297.05560	166.1
[M-H]-	273.05910	165.8
[M+NH4]+	292.10020	175.9
[M+K]+	313.02954	162.1
[M+H-H2O]+	257.06364	153.6
[M+HCOO]-	319.06458	176.2
[M+CH3COO]-	333.08023	193.3
[M+Na-2H]-	295.04105	161.7
[M]+	274.06583	161.6
[M]-	274.06693	161.6

Literature stripe

literature stripe

Patent stripe

patents stripe