CID 70572

Propanoic acid, 3,3'-[(phenylmethylene)bis(thio)]bis-

Structural Information

Molecular Formula

C₁₃H₁₆O₄S₂

SMILES

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

InChI

InChI=1S/C13H16O4S2/c14-11(15)6-8-18-13(19-9-7-12(16)17)10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,14,15)(H,16,17)

InChIKey

KSXRJLUOKLRLEN-UHFFFAOYSA-N

Compound name

3-[2-carboxyethylsulfanyl(phenyl)methyl]sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 300.049 Da
Monoisotopic Mass: 2.1
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]+	301.056276	166.0
[M+Na]+	323.038218	169.6
[M-H]-	299.041724	165.4
[M+NH4]+	318.082823	179.5
[M+K]+	339.012158	164.6
[M+H-H2O]+	283.046260	159.4
[M+HCOO]-	345.047201	173.2
[M+CH3COO]-	359.062851	195.5
[M+Na-2H]-	321.023666	163.5
[M]+	300.04845142	168.8
[M]-	300.04954858	168.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe