CID 3052358

Djenkolol

Structural Information

Molecular Formula

C₇H₁₈N₂O₂S₂

SMILES

C(C(CSCSCC(CO)N)N)O

InChI

InChI=1S/C7H18N2O2S2/c8-6(1-10)3-12-5-13-4-7(9)2-11/h6-7,10-11H,1-5,8-9H2

InChIKey

NJRRDHDRPXVMEQ-UHFFFAOYSA-N

Compound name

2-amino-3-[(2-amino-3-hydroxypropyl)sulfanylmethylsulfanyl]propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 226.08096 Da
Monoisotopic Mass: -1.5
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]+	227.08824	147.0
[M+Na]+	249.07018	149.7
[M-H]-	225.07368	142.0
[M+NH4]+	244.11478	162.4
[M+K]+	265.04412	145.1
[M+H-H2O]+	209.07822	140.4
[M+HCOO]-	271.07916	154.5
[M+CH3COO]-	285.09481	188.1
[M+Na-2H]-	247.05563	143.9
[M]+	226.08041	145.1
[M]-	226.08151	145.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe