CID 94640

2,3,5,6-tetrachlorothioanisole

Structural Information

Molecular Formula
C7H4Cl4S
SMILES
CSC1=C(C(=CC(=C1Cl)Cl)Cl)Cl
InChI
InChI=1S/C7H4Cl4S/c1-12-7-5(10)3(8)2-4(9)6(7)11/h2H,1H3
InChIKey
RHWCBXIUVHNKQC-UHFFFAOYSA-N
Compound name
1,2,4,5-tetrachloro-3-methylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.87878 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.88606 143.7
[M+Na]+ 282.86800 155.1
[M-H]- 258.87150 145.4
[M+NH4]+ 277.91260 162.5
[M+K]+ 298.84194 149.1
[M+H-H2O]+ 242.87604 142.4
[M+HCOO]- 304.87698 142.8
[M+CH3COO]- 318.89263 194.0
[M+Na-2H]- 280.85345 143.3
[M]+ 259.87823 147.5
[M]- 259.87933 147.5
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

No patent data available for this compound.