CID 99160

Pentachlorophenyl propargyl sulfide

Structural Information

Molecular Formula
C9H3Cl5S
SMILES
C#CCSC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C9H3Cl5S/c1-2-3-15-9-7(13)5(11)4(10)6(12)8(9)14/h1H,3H2
InChIKey
HHQADIOZIVJTOS-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentachloro-6-prop-2-ynylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.8398 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.84708 160.0
[M+Na]+ 340.82902 173.2
[M-H]- 316.83252 159.8
[M+NH4]+ 335.87362 174.5
[M+K]+ 356.80296 166.0
[M+H-H2O]+ 300.83706 154.2
[M+HCOO]- 362.83800 151.4
[M+CH3COO]- 376.85365 168.4
[M+Na-2H]- 338.81447 156.7
[M]+ 317.83925 157.5
[M]- 317.84035 157.5
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.