CID 4450946

2-(pentachlorophenyl)-3,4,5-trichlorothiophene

Structural Information

Molecular Formula
C10Cl8S
SMILES
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C2=C(C(=C(S2)Cl)Cl)Cl
InChI
InChI=1S/C10Cl8S/c11-2-1(3(12)5(14)6(15)4(2)13)9-7(16)8(17)10(18)19-9
InChIKey
SPSKFJBZIHKWSO-UHFFFAOYSA-N
Compound name
2,3,4-trichloro-5-(2,3,4,5,6-pentachlorophenyl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.7229 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.730176 200.3
[M+Na]+ 454.712118 206.7
[M-H]- 430.715624 194.9
[M+NH4]+ 449.756723 208.7
[M+K]+ 470.686058 205.0
[M+H-H2O]+ 414.720160 197.4
[M+HCOO]- 476.721101 180.2
[M+CH3COO]- 490.736751 202.0
[M+Na-2H]- 452.697566 187.7
[M]+ 431.72235142 192.7
[M]- 431.72344858 192.7
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.