CID 24770514

Cpi-613

Structural Information

Molecular Formula

C₂₂H₂₈O₂S₂

SMILES

C1=CC=C(C=C1)CSCCC(CCCCC(=O)O)SCC2=CC=CC=C2

InChI

InChI=1S/C22H28O2S2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,23,24)

InChIKey

ZYRLHJIMTROTBO-UHFFFAOYSA-N

Compound name

6,8-bis(benzylsulfanyl)octanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 46
References: 619
Patents: 388.15308 Da
Monoisotopic Mass: 5.5
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]+	389.16036	191.5
[M+Na]+	411.14230	194.0
[M-H]-	387.14580	194.4
[M+NH4]+	406.18690	202.3
[M+K]+	427.11624	186.4
[M+H-H2O]+	371.15034	183.1
[M+HCOO]-	433.15128	199.7
[M+CH3COO]-	447.16693	215.8
[M+Na-2H]-	409.12775	188.7
[M]+	388.15253	195.3
[M]-	388.15363	195.3

Literature stripe

literature stripe

Patent stripe

patents stripe