CID 104309

52741-01-2

Structural Information

Molecular Formula
C38H24O2S4
SMILES
C1=CC=C(C=C1)SC2=C3C(=C(C=C2)SC4=CC=CC=C4)C(=O)C5=C(C=CC(=C5C3=O)SC6=CC=CC=C6)SC7=CC=CC=C7
InChI
InChI=1S/C38H24O2S4/c39-37-33-29(41-25-13-5-1-6-14-25)21-22-30(42-26-15-7-2-8-16-26)34(33)38(40)36-32(44-28-19-11-4-12-20-28)24-23-31(35(36)37)43-27-17-9-3-10-18-27/h1-24H
InChIKey
WLEIVDIWTWFRLQ-UHFFFAOYSA-N
Compound name
1,4,5,8-tetrakis(phenylsulfanyl)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

640.0659 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.07318 241.0
[M+Na]+ 663.05512 248.8
[M-H]- 639.05862 251.6
[M+NH4]+ 658.09972 243.8
[M+K]+ 679.02906 235.9
[M+H-H2O]+ 623.06316 231.1
[M+HCOO]- 685.06410 240.6
[M+CH3COO]- 699.07975 244.4
[M+Na-2H]- 661.04057 245.0
[M]+ 640.06535 240.6
[M]- 640.06645 240.6
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

patents stripe