CID 111201

Benzo[b]thiophen-3(2h)-one, 5,7-dichloro-2-(6-chloro-4-methyl-3-oxobenzo[b]thien-2(3h)-ylidene)-4-methyl-

Structural Information

Molecular Formula
C18H9Cl3O2S2
SMILES
CC1=CC(=CC2=C1C(=O)C(=C3C(=O)C4=C(C(=CC(=C4S3)Cl)Cl)C)S2)Cl
InChI
InChI=1S/C18H9Cl3O2S2/c1-6-3-8(19)4-11-12(6)14(22)17(24-11)18-15(23)13-7(2)9(20)5-10(21)16(13)25-18/h3-5H,1-2H3
InChIKey
TULCTDCFTZEZKK-UHFFFAOYSA-N
Compound name
5,7-dichloro-2-(6-chloro-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

425.91095 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.91823 198.7
[M+Na]+ 448.90017 213.3
[M-H]- 424.90367 207.5
[M+NH4]+ 443.94477 218.1
[M+K]+ 464.87411 204.9
[M+H-H2O]+ 408.90821 198.1
[M+HCOO]- 470.90915 196.1
[M+CH3COO]- 484.92480 209.4
[M+Na-2H]- 446.88562 191.9
[M]+ 425.91040 207.0
[M]- 425.91150 207.0
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.