CID 3052360

68704-80-3

Structural Information

Molecular Formula

C₁₂H₂₈N₂O₂S₂

SMILES

C(CCCSCC(CO)N)CCSCC(CO)N

InChI

InChI=1S/C12H28N2O2S2/c13-11(7-15)9-17-5-3-1-2-4-6-18-10-12(14)8-16/h11-12,15-16H,1-10,13-14H2

InChIKey

QAXOQGIZRWSHSO-UHFFFAOYSA-N

Compound name

2-amino-3-[6-(2-amino-3-hydroxypropyl)sulfanylhexylsulfanyl]propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 296.1592 Da
Monoisotopic Mass: -0.2
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]+	297.166476	166.8
[M+Na]+	319.148418	167.3
[M-H]-	295.151924	160.8
[M+NH4]+	314.193023	179.5
[M+K]+	335.122358	161.6
[M+H-H2O]+	279.156460	159.4
[M+HCOO]-	341.157401	172.9
[M+CH3COO]-	355.173051	202.7
[M+Na-2H]-	317.133866	161.7
[M]+	296.15865142	166.7
[M]-	296.15974858	166.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe