CID 474217

Brl 555

Structural Information

Molecular Formula
C6H14OS3
SMILES
CC(CSCC(CO)S)S
InChI
InChI=1S/C6H14OS3/c1-5(8)3-10-4-6(9)2-7/h5-9H,2-4H2,1H3
InChIKey
SQUKMSSDDWTBQJ-UHFFFAOYSA-N
Compound name
2-sulfanyl-3-(2-sulfanylpropylsulfanyl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.02068 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.02796 138.0
[M+Na]+ 221.00990 143.2
[M-H]- 197.01340 135.7
[M+NH4]+ 216.05450 156.3
[M+K]+ 236.98384 138.5
[M+H-H2O]+ 181.01794 132.4
[M+HCOO]- 243.01888 140.4
[M+CH3COO]- 257.03453 183.1
[M+Na-2H]- 218.99535 135.1
[M]+ 198.02013 139.2
[M]- 198.02123 139.2
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

No patent data available for this compound.