CID 462638

Chembl315580

Structural Information

Molecular Formula
C14H14O4S2
SMILES
COC(=O)C1=CC=C(C=C1)OCC2=CC=C(SS2)CO
InChI
InChI=1S/C14H14O4S2/c1-17-14(16)10-2-4-11(5-3-10)18-9-13-7-6-12(8-15)19-20-13/h2-7,15H,8-9H2,1H3
InChIKey
KHGNRPAHFBLKIW-UHFFFAOYSA-N
Compound name
methyl 4-[[6-(hydroxymethyl)dithiin-3-yl]methoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.03336 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.04064 165.8
[M+Na]+ 333.02258 172.3
[M-H]- 309.02608 170.6
[M+NH4]+ 328.06718 180.2
[M+K]+ 348.99652 167.4
[M+H-H2O]+ 293.03062 158.8
[M+HCOO]- 355.03156 176.6
[M+CH3COO]- 369.04721 197.9
[M+Na-2H]- 331.00803 165.9
[M]+ 310.03281 169.7
[M]- 310.03391 169.7
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

No patent data available for this compound.