CID 102626

1468-40-2

Structural Information

Molecular Formula
C5H12O3S
SMILES
C(CSCC(CO)O)O
InChI
InChI=1S/C5H12O3S/c6-1-2-9-4-5(8)3-7/h5-8H,1-4H2
InChIKey
RFEMNKMKESLWMT-UHFFFAOYSA-N
Compound name
3-(2-hydroxyethylsulfanyl)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

120
Patents

152.05072 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.05800 131.7
[M+Na]+ 175.03994 137.5
[M-H]- 151.04344 127.8
[M+NH4]+ 170.08454 151.1
[M+K]+ 191.01388 135.3
[M+H-H2O]+ 135.04798 127.2
[M+HCOO]- 197.04892 145.4
[M+CH3COO]- 211.06457 167.0
[M+Na-2H]- 173.02539 133.1
[M]+ 152.05017 132.6
[M]- 152.05127 132.6
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