CID 99293

((2-chloroethyl)sulphinyl)benzene

Structural Information

Molecular Formula
C8H9ClOS
SMILES
C1=CC=C(C=C1)S(=O)CCCl
InChI
InChI=1S/C8H9ClOS/c9-6-7-11(10)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
XNUCQTSEDXYZCQ-UHFFFAOYSA-N
Compound name
2-chloroethylsulfinylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

188.00627 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.01355 134.0
[M+Na]+ 210.99549 142.8
[M-H]- 186.99899 138.0
[M+NH4]+ 206.04009 155.2
[M+K]+ 226.96943 138.7
[M+H-H2O]+ 171.00353 129.6
[M+HCOO]- 233.00447 148.5
[M+CH3COO]- 247.02012 178.1
[M+Na-2H]- 208.98094 137.8
[M]+ 188.00572 137.7
[M]- 188.00682 137.7
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