CID 15327845

Bis(11-hydroxyundecyl) disulfide

Structural Information

Molecular Formula

C₂₂H₄₆O₂S₂

SMILES

C(CCCCCO)CCCCCSSCCCCCCCCCCCO

InChI

InChI=1S/C22H46O2S2/c23-19-15-11-7-3-1-5-9-13-17-21-25-26-22-18-14-10-6-2-4-8-12-16-20-24/h23-24H,1-22H2

InChIKey

QDDVALINJKRSDC-UHFFFAOYSA-N

Compound name

11-(11-hydroxyundecyldisulfanyl)undecan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 143
Patents: 406.2939 Da
Monoisotopic Mass: 7.8
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]+	407.30118	199.7
[M+Na]+	429.28312	198.8
[M-H]-	405.28662	193.5
[M+NH4]+	424.32772	209.9
[M+K]+	445.25706	190.8
[M+H-H2O]+	389.29116	191.7
[M+HCOO]-	451.29210	204.7
[M+CH3COO]-	465.30775	221.2
[M+Na-2H]-	427.26857	193.2
[M]+	406.29335	208.4
[M]-	406.29445	208.4

Literature stripe

literature stripe

Patent stripe

patents stripe