CID 90725

Tetrahydrothiopyran-3-ol

Structural Information

Molecular Formula
C5H10OS
SMILES
C1CC(CSC1)O
InChI
InChI=1S/C5H10OS/c6-5-2-1-3-7-4-5/h5-6H,1-4H2
InChIKey
ZHHOMIAGFRSWCU-UHFFFAOYSA-N
Compound name
thian-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

139
Patents

118.045235 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.052511 121.5
[M+Na]+ 141.034453 127.2
[M-H]- 117.037959 123.4
[M+NH4]+ 136.079058 143.6
[M+K]+ 157.008393 125.7
[M+H-H2O]+ 101.042495 116.8
[M+HCOO]- 163.043436 136.4
[M+CH3COO]- 177.059086 163.6
[M+Na-2H]- 139.019901 125.0
[M]+ 118.04468642 117.5
[M]- 118.04578358 117.5
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