CID 5031710

1,2,3,4,5-pentachloro-6-(propylthio)benzene

Structural Information

Molecular Formula
C9H7Cl5S
SMILES
CCCSC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C9H7Cl5S/c1-2-3-15-9-7(13)5(11)4(10)6(12)8(9)14/h2-3H2,1H3
InChIKey
IFDMOQKENFYBHW-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentachloro-6-propylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.87112 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.87840 160.2
[M+Na]+ 344.86034 170.1
[M-H]- 320.86384 159.7
[M+NH4]+ 339.90494 175.7
[M+K]+ 360.83428 164.2
[M+H-H2O]+ 304.86838 158.9
[M+HCOO]- 366.86932 153.2
[M+CH3COO]- 380.88497 206.4
[M+Na-2H]- 342.84579 156.5
[M]+ 321.87057 162.6
[M]- 321.87167 162.6
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.