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

1
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

patents stripe