CID 70090209

53916-78-2

Structural Information

Molecular Formula
C6H12OS
SMILES
C1CCSC(C1)CO
InChI
InChI=1S/C6H12OS/c7-5-6-3-1-2-4-8-6/h6-7H,1-5H2
InChIKey
QXROWXWPJAPLAL-UHFFFAOYSA-N
Compound name
thian-2-ylmethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

132.06088 Da
Monoisotopic Mass

1.1
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

literature stripe

Patent stripe

patents stripe