CID 77819

4163-78-4

Structural Information

Molecular Formula
C7H5Cl3S
SMILES
CSC1=CC(=C(C=C1Cl)Cl)Cl
InChI
InChI=1S/C7H5Cl3S/c1-11-7-3-5(9)4(8)2-6(7)10/h2-3H,1H3
InChIKey
RWDHTEMSFGMSDP-UHFFFAOYSA-N
Compound name
1,2,4-trichloro-5-methylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

225.91776 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.925036 136.7
[M+Na]+ 248.906978 148.3
[M-H]- 224.910484 139.9
[M+NH4]+ 243.951583 157.4
[M+K]+ 264.880918 142.3
[M+H-H2O]+ 208.915020 134.7
[M+HCOO]- 270.915961 141.5
[M+CH3COO]- 284.931611 186.9
[M+Na-2H]- 246.892426 138.4
[M]+ 225.91721142 141.5
[M]- 225.91830858 141.5
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