CID 3018335

2-(ethylthio)propanol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

120.06088 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.068156 124.2
[M+Na]+ 143.050098 131.1
[M-H]- 119.053604 123.5
[M+NH4]+ 138.094703 146.6
[M+K]+ 159.024038 130.1
[M+H-H2O]+ 103.058140 119.9
[M+HCOO]- 165.059081 140.5
[M+CH3COO]- 179.074731 168.2
[M+Na-2H]- 141.035546 126.5
[M]+ 120.06033142 126.0
[M]- 120.06142858 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