CID 374812

Nsc653149

Structural Information

Molecular Formula
C11H14OS2
SMILES
C1C(CSCS1)C2=CC=CC=C2CO
InChI
InChI=1S/C11H14OS2/c12-5-9-3-1-2-4-11(9)10-6-13-8-14-7-10/h1-4,10,12H,5-8H2
InChIKey
LJONFHJZAMXFIF-UHFFFAOYSA-N
Compound name
[2-(1,3-dithian-5-yl)phenyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.04861 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.05589 144.7
[M+Na]+ 249.03783 150.6
[M-H]- 225.04133 149.1
[M+NH4]+ 244.08243 162.7
[M+K]+ 265.01177 145.4
[M+H-H2O]+ 209.04587 138.8
[M+HCOO]- 271.04681 154.0
[M+CH3COO]- 285.06246 155.8
[M+Na-2H]- 247.02328 145.5
[M]+ 226.04806 141.8
[M]- 226.04916 141.8
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.