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

literature stripe

Patent stripe

patents stripe