CID 21959000

1195351-86-0

Structural Information

Molecular Formula
C6H12OS
SMILES
C1CC(CSC1)CO
InChI
InChI=1S/C6H12OS/c7-4-6-2-1-3-8-5-6/h6-7H,1-5H2
InChIKey
ZQWJQNSOLHKOGY-UHFFFAOYSA-N
Compound name
thian-3-ylmethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

132.06088 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.06816 125.9
[M+Na]+ 155.05010 131.2
[M-H]- 131.05360 127.6
[M+NH4]+ 150.09470 147.5
[M+K]+ 171.02404 129.5
[M+H-H2O]+ 115.05814 121.0
[M+HCOO]- 177.05908 140.5
[M+CH3COO]- 191.07473 166.6
[M+Na-2H]- 153.03555 128.9
[M]+ 132.06033 122.2
[M]- 132.06143 122.2
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