CID 1745128

5-[bis(methylsulfanyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

Structural Information

Molecular Formula
C9H12O4S2
SMILES
CC1(OC(=O)C(=C(SC)SC)C(=O)O1)C
InChI
InChI=1S/C9H12O4S2/c1-9(2)12-6(10)5(7(11)13-9)8(14-3)15-4/h1-4H3
InChIKey
OCIGQKNRHXFMQJ-UHFFFAOYSA-N
Compound name
5-[bis(methylsulfanyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

217
Patents

248.0177 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.024976 146.9
[M+Na]+ 271.006918 154.6
[M-H]- 247.010424 151.5
[M+NH4]+ 266.051523 164.3
[M+K]+ 286.980858 153.8
[M+H-H2O]+ 231.014960 142.8
[M+HCOO]- 293.015901 155.1
[M+CH3COO]- 307.031551 190.2
[M+Na-2H]- 268.992366 148.3
[M]+ 248.01715142 150.9
[M]- 248.01824858 150.9
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