CID 86041

1-(ethylthio)-2-propanol

Structural Information

Molecular Formula
C5H12OS
SMILES
CCSCC(C)O
InChI
InChI=1S/C5H12OS/c1-3-7-4-5(2)6/h5-6H,3-4H2,1-2H3
InChIKey
GPZJYTNYOFOTAI-UHFFFAOYSA-N
Compound name
1-ethylsulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

43
Patents

120.06088 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.06816 124.2
[M+Na]+ 143.05010 131.1
[M-H]- 119.05360 123.5
[M+NH4]+ 138.09470 146.6
[M+K]+ 159.02404 130.1
[M+H-H2O]+ 103.05814 119.9
[M+HCOO]- 165.05908 140.5
[M+CH3COO]- 179.07473 168.2
[M+Na-2H]- 141.03555 126.5
[M]+ 120.06033 126.0
[M]- 120.06143 126.0
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