CID 87762

3-(ethylthio)propanol

Structural Information

Molecular Formula
C5H12OS
SMILES
CCSCCCO
InChI
InChI=1S/C5H12OS/c1-2-7-5-3-4-6/h6H,2-5H2,1H3
InChIKey
KRUJXSIEMOWXOF-UHFFFAOYSA-N
Compound name
3-ethylsulfanylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

295
Patents

120.06088 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.068156 123.7
[M+Na]+ 143.050098 130.9
[M-H]- 119.053604 122.9
[M+NH4]+ 138.094703 146.2
[M+K]+ 159.024038 129.5
[M+H-H2O]+ 103.058140 119.4
[M+HCOO]- 165.059081 141.0
[M+CH3COO]- 179.074731 167.4
[M+Na-2H]- 141.035546 127.1
[M]+ 120.06033142 126.2
[M]- 120.06142858 126.2
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