CID 462620

[6-(hydroxymethyl)dithiin-3-yl]methyl benzoate

Structural Information

Molecular Formula
C13H12O3S2
SMILES
C1=CC=C(C=C1)C(=O)OCC2=CC=C(SS2)CO
InChI
InChI=1S/C13H12O3S2/c14-8-11-6-7-12(18-17-11)9-16-13(15)10-4-2-1-3-5-10/h1-7,14H,8-9H2
InChIKey
JDZOTHKWLGRVCX-UHFFFAOYSA-N
Compound name
[6-(hydroxymethyl)dithiin-3-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

280.0228 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.03008 158.5
[M+Na]+ 303.01202 165.0
[M-H]- 279.01552 163.2
[M+NH4]+ 298.05662 174.0
[M+K]+ 318.98596 159.7
[M+H-H2O]+ 263.02006 151.8
[M+HCOO]- 325.02100 169.5
[M+CH3COO]- 339.03665 191.8
[M+Na-2H]- 300.99747 159.4
[M]+ 280.02225 160.3
[M]- 280.02335 160.3
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.