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]+ 432.73018 200.3
[M+Na]+ 454.71212 206.7
[M-H]- 430.71562 194.9
[M+NH4]+ 449.75672 208.7
[M+K]+ 470.68606 205.0
[M+H-H2O]+ 414.72016 197.4
[M+HCOO]- 476.72110 180.2
[M+CH3COO]- 490.73675 202.0
[M+Na-2H]- 452.69757 187.7
[M]+ 431.72235 192.7
[M]- 431.72345 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.