CID 82593828

1-(thietan-3-yl)propan-1-ol

Structural Information

Molecular Formula
C6H12OS
SMILES
CCC(C1CSC1)O
InChI
InChI=1S/C6H12OS/c1-2-6(7)5-3-8-4-5/h5-7H,2-4H2,1H3
InChIKey
OAKRSBHZYGCPEP-UHFFFAOYSA-N
Compound name
1-(thietan-3-yl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

132.06088 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.06816 123.4
[M+Na]+ 155.05010 127.6
[M-H]- 131.05360 125.3
[M+NH4]+ 150.09470 138.4
[M+K]+ 171.02404 129.5
[M+H-H2O]+ 115.05814 113.0
[M+HCOO]- 177.05908 137.7
[M+CH3COO]- 191.07473 172.9
[M+Na-2H]- 153.03555 125.1
[M]+ 132.06033 131.3
[M]- 132.06143 131.3
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

No patent data available for this compound.