CID 110435

68516-80-3

Structural Information

Molecular Formula
C18H12O2S2
SMILES
CC1=C2C(=C(C=C1)C)SC(=C3C(=O)C4=CC=CC=C4S3)C2=O
InChI
InChI=1S/C18H12O2S2/c1-9-7-8-10(2)16-13(9)15(20)18(22-16)17-14(19)11-5-3-4-6-12(11)21-17/h3-8H,1-2H3
InChIKey
LEJFJMYRQZBWHT-UHFFFAOYSA-N
Compound name
4,7-dimethyl-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

324.02786 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.035136 174.4
[M+Na]+ 347.017078 187.0
[M-H]- 323.020584 184.2
[M+NH4]+ 342.061683 196.2
[M+K]+ 362.991018 180.2
[M+H-H2O]+ 307.025120 171.2
[M+HCOO]- 369.026061 186.8
[M+CH3COO]- 383.041711 187.2
[M+Na-2H]- 345.002526 171.6
[M]+ 324.02731142 179.0
[M]- 324.02840858 179.0
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.