CID 3005438

Nsc700360

Structural Information

Molecular Formula
C16H4Cl4O2S2
SMILES
C1=CC(=C(C2=C1C(=O)/C(=C/3\C(=O)C4=C(S3)C(=C(C=C4)Cl)Cl)/S2)Cl)Cl
InChI
InChI=1S/C16H4Cl4O2S2/c17-7-3-1-5-11(21)15(23-13(5)9(7)19)16-12(22)6-2-4-8(18)10(20)14(6)24-16/h1-4H/b16-15-
InChIKey
LQBJALMMLCOKRD-NXVVXOECSA-N
Compound name
(2Z)-6,7-dichloro-2-(6,7-dichloro-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.84067 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.84795 198.6
[M+Na]+ 454.82989 212.4
[M-H]- 430.83339 205.7
[M+NH4]+ 449.87449 216.9
[M+K]+ 470.80383 204.9
[M+H-H2O]+ 414.83793 198.4
[M+HCOO]- 476.83887 191.6
[M+CH3COO]- 490.85452 208.2
[M+Na-2H]- 452.81534 192.0
[M]+ 431.84012 204.8
[M]- 431.84122 204.8
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.