CID 262767

27144-18-9

Structural Information

Molecular Formula

C₂₂H₂₀O₂S

SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SCCC(=O)O

InChI

InChI=1S/C22H20O2S/c23-21(24)16-17-25-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2,(H,23,24)

InChIKey

AECGEIVNZGQBJT-UHFFFAOYSA-N

Compound name

3-tritylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 744
Patents: 348.1184 Da
Monoisotopic Mass: 5.0
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]+	349.12568	182.6
[M+Na]+	371.10762	197.2
[M+NH4]+	366.15222	191.3
[M+K]+	387.08156	186.4
[M-H]-	347.11112	188.9
[M+Na-2H]-	369.09307	193.9
[M]+	348.11785	187.2
[M]-	348.11895	187.2

Literature stripe

literature stripe

Patent stripe

patents stripe