CID 210275

Brn 2978049

Structural Information

Molecular Formula

C₁₁H₂₃NO₃S₂

SMILES

C[C@H](CNCCOS(=O)(=S)O)C1CCCCC1

InChI

InChI=1S/C11H23NO3S2/c1-10(11-5-3-2-4-6-11)9-12-7-8-15-17(13,14)16/h10-12H,2-9H2,1H3,(H,13,14,16)/t10-/m1/s1

InChIKey

GKEXTNQBBRYYAK-SNVBAGLBSA-N

Compound name

(2S)-2-cyclohexyl-N-(2-hydroxysulfonothioyloxyethyl)propan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 281.11194 Da
Monoisotopic Mass: 4.0
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	162.6
[M+Na]+	304.101158	164.6
[M-H]-	280.104664	162.4
[M+NH4]+	299.145763	177.3
[M+K]+	320.075098	160.4
[M+H-H2O]+	264.109200	156.2
[M+HCOO]-	326.110141	168.9
[M+CH3COO]-	340.125791	194.9
[M+Na-2H]-	302.086606	162.1
[M]+	281.11139142	161.0
[M]-	281.11248858	161.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.