CID 462611

Chembl89814

Structural Information

Molecular Formula
C14H20O4S2
SMILES
CC(C)C(=O)OCC1=CC=C(SS1)COC(=O)C(C)C
InChI
InChI=1S/C14H20O4S2/c1-9(2)13(15)17-7-11-5-6-12(20-19-11)8-18-14(16)10(3)4/h5-6,9-10H,7-8H2,1-4H3
InChIKey
JVSYKHPVRAFMHB-UHFFFAOYSA-N
Compound name
[6-(2-methylpropanoyloxymethyl)dithiin-3-yl]methyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

316.0803 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.08758 170.8
[M+Na]+ 339.06952 174.5
[M-H]- 315.07302 173.1
[M+NH4]+ 334.11412 185.4
[M+K]+ 355.04346 172.0
[M+H-H2O]+ 299.07756 164.1
[M+HCOO]- 361.07850 178.2
[M+CH3COO]- 375.09415 204.4
[M+Na-2H]- 337.05497 166.3
[M]+ 316.07975 176.1
[M]- 316.08085 176.1
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