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
1
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]+ 325.03514 174.4
[M+Na]+ 347.01708 187.0
[M-H]- 323.02058 184.2
[M+NH4]+ 342.06168 196.2
[M+K]+ 362.99102 180.2
[M+H-H2O]+ 307.02512 171.2
[M+HCOO]- 369.02606 186.8
[M+CH3COO]- 383.04171 187.2
[M+Na-2H]- 345.00253 171.6
[M]+ 324.02731 179.0
[M]- 324.02841 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.