CID 23610

7205-90-5

Structural Information

Molecular Formula
C7H6Cl2S
SMILES
C1=CC(=CC=C1SCCl)Cl
InChI
InChI=1S/C7H6Cl2S/c8-5-10-7-3-1-6(9)2-4-7/h1-4H,5H2
InChIKey
XPJUCMIJGVAEGF-UHFFFAOYSA-N
Compound name
1-chloro-4-(chloromethylsulfanyl)benzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

147
Patents

191.95673 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.964006 131.4
[M+Na]+ 214.945948 141.8
[M-H]- 190.949454 135.2
[M+NH4]+ 209.990553 153.1
[M+K]+ 230.919888 136.4
[M+H-H2O]+ 174.953990 128.3
[M+HCOO]- 236.954931 141.7
[M+CH3COO]- 250.970581 179.2
[M+Na-2H]- 212.931396 135.5
[M]+ 191.95618142 135.8
[M]- 191.95727858 135.8
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