CID 391111

Nsc689729

Structural Information

Molecular Formula
C16H12O10S2
SMILES
COC(=O)C1=C(SC2=C(C1=O)SC(=C(C2=O)C(=O)OC)C(=O)OC)C(=O)OC
InChI
InChI=1S/C16H12O10S2/c1-23-13(19)5-7(17)11-12(27-9(5)15(21)25-3)8(18)6(14(20)24-2)10(28-11)16(22)26-4/h1-4H3
InChIKey
AAPHSUKJUWKPJM-UHFFFAOYSA-N
Compound name
tetramethyl 4,8-dioxothiopyrano[3,2-b]thiopyran-2,3,6,7-tetracarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.98718 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.99446 183.7
[M+Na]+ 450.97640 191.0
[M-H]- 426.97990 187.9
[M+NH4]+ 446.02100 194.5
[M+K]+ 466.95034 189.9
[M+H-H2O]+ 410.98444 177.0
[M+HCOO]- 472.98538 193.2
[M+CH3COO]- 487.00103 223.1
[M+Na-2H]- 448.96185 182.7
[M]+ 427.98663 197.3
[M]- 427.98773 197.3
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

No patent data available for this compound.