CID 15766

Pentachlorothioanisole

Structural Information

Molecular Formula
C7H3Cl5S
SMILES
CSC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C7H3Cl5S/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3
InChIKey
LGZZJTIUEJNNKV-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentachloro-6-methylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

21
References

135
Patents

293.8398 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.84708 152.1
[M+Na]+ 316.82902 162.7
[M-H]- 292.83252 151.8
[M+NH4]+ 311.87362 168.6
[M+K]+ 332.80296 157.3
[M+H-H2O]+ 276.83706 151.2
[M+HCOO]- 338.83800 145.6
[M+CH3COO]- 352.85365 201.3
[M+Na-2H]- 314.81447 149.3
[M]+ 293.83925 153.9
[M]- 293.84035 153.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe