CID 394218

Nsc697505

Structural Information

Molecular Formula
C18H20O4S2
SMILES
CC12C=CC(S1=O)(C3C2C(=O)C4C(C3=O)C5(C=CC4(S5=O)C)C)C
InChI
InChI=1S/C18H20O4S2/c1-15-5-6-16(2,23(15)21)10-9(15)13(19)11-12(14(10)20)18(4)8-7-17(11,3)24(18)22/h5-12H,1-4H3
InChIKey
JPCINLVTSUBWQA-UHFFFAOYSA-N
Compound name
1,5,8,12-tetramethyl-15,16-dioxo-15lambda4,16lambda4-dithiapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.0803 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.08758 179.3
[M+Na]+ 387.06952 193.7
[M-H]- 363.07302 183.9
[M+NH4]+ 382.11412 212.4
[M+K]+ 403.04346 188.2
[M+H-H2O]+ 347.07756 182.3
[M+HCOO]- 409.07850 186.4
[M+CH3COO]- 423.09415 191.8
[M+Na-2H]- 385.05497 182.9
[M]+ 364.07975 190.8
[M]- 364.08085 190.8
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.