CID 2763095

229949-64-8

Structural Information

Molecular Formula
C20H12O4S2
SMILES
C1=CC=C2C(=C1)C(=O)C3C(C2=O)SC4C(S3)C(=O)C5=CC=CC=C5C4=O
InChI
InChI=1S/C20H12O4S2/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/h1-8,17-20H
InChIKey
BQPAVUCZTHBGEU-UHFFFAOYSA-N
Compound name
2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-5,7,9,16,18,20-hexaene-4,11,15,22-tetrone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

380.0177 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.02498 175.7
[M+Na]+ 403.00692 184.1
[M-H]- 379.01042 180.8
[M+NH4]+ 398.05152 191.8
[M+K]+ 418.98086 177.7
[M+H-H2O]+ 363.01496 169.1
[M+HCOO]- 425.01590 179.4
[M+CH3COO]- 439.03155 184.9
[M+Na-2H]- 400.99237 179.9
[M]+ 380.01715 176.9
[M]- 380.01825 176.9
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.