CID 210274

Brn 2976956

Structural Information

Molecular Formula

C₁₁H₂₃NO₃S₂

SMILES

C1CCC(CC1)CCCNCCSS(=O)(=O)O

InChI

InChI=1S/C11H23NO3S2/c13-17(14,15)16-10-9-12-8-4-7-11-5-2-1-3-6-11/h11-12H,1-10H2,(H,13,14,15)

InChIKey

NIFFJRXDUVHOFH-UHFFFAOYSA-N

Compound name

3-(2-sulfosulfanylethylamino)propylcyclohexane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 281.11194 Da
Monoisotopic Mass: 0.3
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]+	282.119216	162.3
[M+Na]+	304.101158	164.7
[M-H]-	280.104664	162.0
[M+NH4]+	299.145763	177.1
[M+K]+	320.075098	159.9
[M+H-H2O]+	264.109200	155.8
[M+HCOO]-	326.110141	169.7
[M+CH3COO]-	340.125791	194.1
[M+Na-2H]-	302.086606	162.7
[M]+	281.11139142	161.2
[M]-	281.11248858	161.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe