CID 89807128

Dithieno[3,2-c:2',3'-e]oxepine-4,6-dione

Structural Information

Molecular Formula
C10H4O3S2
SMILES
C1=CSC2=C1C(=O)OC(=O)C3=C2SC=C3
InChI
InChI=1S/C10H4O3S2/c11-9-5-1-3-14-7(5)8-6(2-4-15-8)10(12)13-9/h1-4H
InChIKey
UGFYLGZFYCTMFU-UHFFFAOYSA-N
Compound name
8-oxa-3,13-dithiatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

235.96019 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.96747 150.9
[M+Na]+ 258.94941 163.9
[M-H]- 234.95291 160.5
[M+NH4]+ 253.99401 173.2
[M+K]+ 274.92335 164.4
[M+H-H2O]+ 218.95745 149.5
[M+HCOO]- 280.95839 168.2
[M+CH3COO]- 294.97404 165.8
[M+Na-2H]- 256.93486 153.9
[M]+ 235.95964 157.6
[M]- 235.96074 157.6
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