CID 462610

[6-(propanoyloxymethyl)dithiin-3-yl]methyl propanoate

Structural Information

Molecular Formula
C12H16O4S2
SMILES
CCC(=O)OCC1=CC=C(SS1)COC(=O)CC
InChI
InChI=1S/C12H16O4S2/c1-3-11(13)15-7-9-5-6-10(18-17-9)8-16-12(14)4-2/h5-6H,3-4,7-8H2,1-2H3
InChIKey
IKKWLNCVXLKIIU-UHFFFAOYSA-N
Compound name
[6-(propanoyloxymethyl)dithiin-3-yl]methyl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

288.049 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.05628 162.7
[M+Na]+ 311.03822 168.0
[M-H]- 287.04172 165.3
[M+NH4]+ 306.08282 178.7
[M+K]+ 327.01216 164.8
[M+H-H2O]+ 271.04626 156.1
[M+HCOO]- 333.04720 172.9
[M+CH3COO]- 347.06285 196.9
[M+Na-2H]- 309.02367 160.8
[M]+ 288.04845 168.4
[M]- 288.04955 168.4
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