CID 9835579

403848-04-4

Structural Information

Molecular Formula
C12H17NO3S2
SMILES
CCN([C@H]1C[C@@H](S(=O)(=O)C2=C1C=CS2)C)C(=O)C
InChI
InChI=1S/C12H17NO3S2/c1-4-13(9(3)14)11-7-8(2)18(15,16)12-10(11)5-6-17-12/h5-6,8,11H,4,7H2,1-3H3/t8-,11-/m0/s1
InChIKey
PZBSIOMRFDTKLQ-KWQFWETISA-N
Compound name
N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

287.06497 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.07225 160.0
[M+Na]+ 310.05419 168.3
[M-H]- 286.05769 165.4
[M+NH4]+ 305.09879 181.7
[M+K]+ 326.02813 165.4
[M+H-H2O]+ 270.06223 155.9
[M+HCOO]- 332.06317 171.6
[M+CH3COO]- 346.07882 201.9
[M+Na-2H]- 308.03964 160.3
[M]+ 287.06442 164.9
[M]- 287.06552 164.9
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

patents stripe