CID 462609

Chembl88452

Structural Information

Molecular Formula
C10H12O4S2
SMILES
CC(=O)OCC1=CC=C(SS1)COC(=O)C
InChI
InChI=1S/C10H12O4S2/c1-7(11)13-5-9-3-4-10(16-15-9)6-14-8(2)12/h3-4H,5-6H2,1-2H3
InChIKey
NCJDMLLBEGECLE-UHFFFAOYSA-N
Compound name
[6-(acetyloxymethyl)dithiin-3-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

260.0177 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.02498 154.2
[M+Na]+ 283.00692 160.4
[M-H]- 259.01042 157.2
[M+NH4]+ 278.05152 171.3
[M+K]+ 298.98086 157.6
[M+H-H2O]+ 243.01496 147.9
[M+HCOO]- 305.01590 165.0
[M+CH3COO]- 319.03155 191.0
[M+Na-2H]- 280.99237 153.2
[M]+ 260.01715 159.2
[M]- 260.01825 159.2
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.