CID 220301

1,3-bis[(2-hydroxyethyl)sulfanyl]propan-2-ol

Structural Information

Molecular Formula
C7H16O3S2
SMILES
C(CSCC(CSCCO)O)O
InChI
InChI=1S/C7H16O3S2/c8-1-3-11-5-7(10)6-12-4-2-9/h7-10H,1-6H2
InChIKey
PCRNGXWCZSMLIZ-UHFFFAOYSA-N
Compound name
1,3-bis(2-hydroxyethylsulfanyl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

180
Patents

212.0541 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.06138 144.1
[M+Na]+ 235.04332 148.5
[M-H]- 211.04682 139.3
[M+NH4]+ 230.08792 161.0
[M+K]+ 251.01726 144.1
[M+H-H2O]+ 195.05136 138.8
[M+HCOO]- 257.05230 151.2
[M+CH3COO]- 271.06795 178.0
[M+Na-2H]- 233.02877 142.6
[M]+ 212.05355 146.2
[M]- 212.05465 146.2
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

patents stripe