CID 657375

1941-52-2

Structural Information

Molecular Formula
C10H22O5S2
SMILES
CCSC([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)SCC
InChI
InChI=1S/C10H22O5S2/c1-3-16-10(17-4-2)9(15)8(14)7(13)6(12)5-11/h6-15H,3-5H2,1-2H3/t6-,7-,8+,9-/m1/s1
InChIKey
BTOYCPDACQXQRS-LURQLKTLSA-N
Compound name
(2R,3R,4S,5R)-6,6-bis(ethylsulfanyl)hexane-1,2,3,4,5-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

351
Patents

286.09088 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.09816 163.3
[M+Na]+ 309.08010 163.5
[M-H]- 285.08360 154.7
[M+NH4]+ 304.12470 175.0
[M+K]+ 325.05404 160.0
[M+H-H2O]+ 269.08814 157.6
[M+HCOO]- 331.08908 162.7
[M+CH3COO]- 345.10473 190.0
[M+Na-2H]- 307.06555 156.3
[M]+ 286.09033 163.2
[M]- 286.09143 163.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe