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

1
Patents

296.1592 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.16648 166.8
[M+Na]+ 319.14842 167.3
[M-H]- 295.15192 160.8
[M+NH4]+ 314.19302 179.5
[M+K]+ 335.12236 161.6
[M+H-H2O]+ 279.15646 159.4
[M+HCOO]- 341.15740 172.9
[M+CH3COO]- 355.17305 202.7
[M+Na-2H]- 317.13387 161.7
[M]+ 296.15865 166.7
[M]- 296.15975 166.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe