CID 220278

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

Structural Information

Molecular Formula
C5H12O2S
SMILES
C(CO)CSCCO
InChI
InChI=1S/C5H12O2S/c6-2-1-4-8-5-3-7/h6-7H,1-5H2
InChIKey
YJGRQEWXDDCCCV-UHFFFAOYSA-N
Compound name
3-(2-hydroxyethylsulfanyl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

136.0558 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.06308 127.5
[M+Na]+ 159.04502 134.2
[M-H]- 135.04852 125.1
[M+NH4]+ 154.08962 148.5
[M+K]+ 175.01896 132.1
[M+H-H2O]+ 119.05306 123.1
[M+HCOO]- 181.05400 143.6
[M+CH3COO]- 195.06965 166.7
[M+Na-2H]- 157.03047 130.5
[M]+ 136.05525 129.5
[M]- 136.05635 129.5
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