CID 92029857

5-(6-oxofluorantheno[3,2-b]thiophen-5(6h)-ylidene)fluorantheno[3,2-b]thiophen-6(5h)-one

Structural Information

Molecular Formula
C36H16O2S2
SMILES
C1=CC=C2C(=C1)C3=C4C2=CC5=C(C4=CC=C3)SC(=C6C(=O)C7=C(S6)C8=CC=CC9=C8C(=C7)C1=CC=CC=C91)C5=O
InChI
InChI=1S/C36H16O2S2/c37-31-27-15-25-19-9-3-1-7-17(19)21-11-5-13-23(29(21)25)33(27)39-35(31)36-32(38)28-16-26-20-10-4-2-8-18(20)22-12-6-14-24(30(22)26)34(28)40-36/h1-16H
InChIKey
KXKKHISGEVNMPR-UHFFFAOYSA-N
Compound name
15-(16-oxo-14-thiapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-1(18),2,4,6,8(19),9,11,13(17)-octaen-15-ylidene)-14-thiapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-1(18),2,4,6,8(19),9,11,13(17)-octaen-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.05914 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.06642 225.1
[M+Na]+ 567.04836 243.0
[M-H]- 543.05186 241.9
[M+NH4]+ 562.09296 246.2
[M+K]+ 583.02230 236.1
[M+H-H2O]+ 527.05640 223.1
[M+HCOO]- 589.05734 240.5
[M+CH3COO]- 603.07299 236.9
[M+Na-2H]- 565.03381 226.4
[M]+ 544.05859 243.3
[M]- 544.05969 243.3
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.