CID 6451796

41891-96-7

Structural Information

Molecular Formula

C₁₆H₃₄O₂S₂

SMILES

C(CCCCCCSCCO)CCCCCSCCO

InChI

InChI=1S/C16H34O2S2/c17-11-15-19-13-9-7-5-3-1-2-4-6-8-10-14-20-16-12-18/h17-18H,1-16H2

InChIKey

XPFPXZRKIRAJDU-UHFFFAOYSA-N

Compound name

2-[12-(2-hydroxyethylsulfanyl)dodecylsulfanyl]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 322.2 Da
Monoisotopic Mass: 4.8
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]+	323.207276	176.4
[M+Na]+	345.189218	178.0
[M-H]-	321.192724	171.4
[M+NH4]+	340.233823	189.9
[M+K]+	361.163158	171.5
[M+H-H2O]+	305.197260	169.5
[M+HCOO]-	367.198201	183.1
[M+CH3COO]-	381.213851	204.0
[M+Na-2H]-	343.174666	172.3
[M]+	322.19945142	182.9
[M]-	322.20054858	182.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe