CID 90657204

Chebi:137027

Structural Information

Molecular Formula

C₇H₁₅NO₄S

SMILES

CSCCCC[C@@H](C(=O)O)N(O)O

InChI

InChI=1S/C7H15NO4S/c1-13-5-3-2-4-6(7(9)10)8(11)12/h6,11-12H,2-5H2,1H3,(H,9,10)/t6-/m0/s1

InChIKey

QUWOJKUKIVDGKY-LURJTMIESA-N

Compound name

(2S)-2-(dihydroxyamino)-6-methylsulfanylhexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 209.07217 Da
Monoisotopic Mass: -1.6
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]+	210.079446	146.2
[M+Na]+	232.061388	150.1
[M-H]-	208.064894	143.2
[M+NH4]+	227.105993	163.3
[M+K]+	248.035328	149.2
[M+H-H2O]+	192.069430	140.5
[M+HCOO]-	254.070371	160.0
[M+CH3COO]-	268.086021	183.5
[M+Na-2H]-	230.046836	145.3
[M]+	209.07162142	148.3
[M]-	209.07271858	148.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.