CID 8075

2-(ethylthio)ethanol

Structural Information

Molecular Formula
C4H10OS
SMILES
CCSCCO
InChI
InChI=1S/C4H10OS/c1-2-6-4-3-5/h5H,2-4H2,1H3
InChIKey
LNRIEBFNWGMXKP-UHFFFAOYSA-N
Compound name
2-ethylsulfanylethanol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

2104
Patents

106.045235 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.05251 119.2
[M+Na]+ 129.03445 126.8
[M-H]- 105.03796 118.6
[M+NH4]+ 124.07906 142.3
[M+K]+ 145.00839 125.7
[M+H-H2O]+ 89.042495 115.1
[M+HCOO]- 151.04344 136.9
[M+CH3COO]- 165.05909 164.4
[M+Na-2H]- 127.01990 123.2
[M]+ 106.04469 121.3
[M]- 106.04578 121.3
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