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
2
Annotation Hits

0
References

118
Patents

191.95673 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.96401 131.4
[M+Na]+ 214.94595 141.8
[M-H]- 190.94945 135.2
[M+NH4]+ 209.99055 153.1
[M+K]+ 230.91989 136.4
[M+H-H2O]+ 174.95399 128.3
[M+HCOO]- 236.95493 141.7
[M+CH3COO]- 250.97058 179.2
[M+Na-2H]- 212.93140 135.5
[M]+ 191.95618 135.8
[M]- 191.95728 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