CID 103812

53633-35-5

Structural Information

Molecular Formula
C17H10O2S2
SMILES
CC1=CC2=C(C=C1)C(=O)C(=C3C(=O)C4=CC=CC=C4S3)S2
InChI
InChI=1S/C17H10O2S2/c1-9-6-7-11-13(8-9)21-17(15(11)19)16-14(18)10-4-2-3-5-12(10)20-16/h2-8H,1H3
InChIKey
GWJBKRMAUGITRP-UHFFFAOYSA-N
Compound name
6-methyl-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

310.0122 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.01948 170.5
[M+Na]+ 333.00142 182.9
[M-H]- 309.00492 180.2
[M+NH4]+ 328.04602 192.7
[M+K]+ 348.97536 176.3
[M+H-H2O]+ 293.00946 167.2
[M+HCOO]- 355.01040 183.4
[M+CH3COO]- 369.02605 183.5
[M+Na-2H]- 330.98687 168.7
[M]+ 310.01165 174.5
[M]- 310.01275 174.5
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.