CID 3722301

21634-42-4

Structural Information

Molecular Formula
C20H8O4S2
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC4=C(S3)C(=O)C5=CC=CC=C5C4=O
InChI
InChI=1S/C20H8O4S2/c21-13-9-5-1-2-6-10(9)14(22)18-17(13)25-19-15(23)11-7-3-4-8-12(11)16(24)20(19)26-18/h1-8H
InChIKey
HQSADPBKAVDUAS-UHFFFAOYSA-N
Compound name
2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

20
Patents

375.9864 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.99368 177.7
[M+Na]+ 398.97562 193.1
[M-H]- 374.97912 186.0
[M+NH4]+ 394.02022 194.7
[M+K]+ 414.94956 185.6
[M+H-H2O]+ 358.98366 170.4
[M+HCOO]- 420.98460 190.9
[M+CH3COO]- 435.00025 190.2
[M+Na-2H]- 396.96107 187.0
[M]+ 375.98585 187.9
[M]- 375.98695 187.9
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

No patent data available for this compound.