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

11
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

literature stripe

Patent stripe

patents stripe