CID 14253929

120596-96-5

Structural Information

Molecular Formula
C8H10O3S2
SMILES
CCOC(=O)C(=C1SCS1)C(=O)C
InChI
InChI=1S/C8H10O3S2/c1-3-11-7(10)6(5(2)9)8-12-4-13-8/h3-4H2,1-2H3
InChIKey
OXAILEVWWOWVBB-UHFFFAOYSA-N
Compound name
ethyl 2-(1,3-dithietan-2-ylidene)-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

218.00714 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.01442 141.9
[M+Na]+ 240.99636 144.2
[M-H]- 216.99986 143.9
[M+NH4]+ 236.04096 153.2
[M+K]+ 256.97030 145.3
[M+H-H2O]+ 201.00440 129.4
[M+HCOO]- 263.00534 149.7
[M+CH3COO]- 277.02099 187.6
[M+Na-2H]- 238.98181 138.7
[M]+ 218.00659 151.8
[M]- 218.00769 151.8
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