CID 75414

2379-75-1

Structural Information

Molecular Formula
C20H14Cl2O2S2
SMILES
CC1=CC(=C(C2=C1SC(=C3C(=O)C4=C(S3)C(=CC(=C4C)Cl)C)C2=O)C)Cl
InChI
InChI=1S/C20H14Cl2O2S2/c1-7-5-11(21)9(3)13-15(23)19(25-17(7)13)20-16(24)14-10(4)12(22)6-8(2)18(14)26-20/h5-6H,1-4H3
InChIKey
WNQYKPVIXDBBAO-UHFFFAOYSA-N
Compound name
5-chloro-2-(5-chloro-4,7-dimethyl-3-oxo-1-benzothiophen-2-ylidene)-4,7-dimethyl-1-benzothiophen-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

419.98123 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.98851 198.6
[M+Na]+ 442.97045 213.4
[M-H]- 418.97395 208.5
[M+NH4]+ 438.01505 218.6
[M+K]+ 458.94439 204.7
[M+H-H2O]+ 402.97849 197.4
[M+HCOO]- 464.97943 200.4
[M+CH3COO]- 478.99508 210.1
[M+Na-2H]- 440.95590 191.5
[M]+ 419.98068 208.1
[M]- 419.98178 208.1
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

patents stripe