CID 319930

Benzyl chloromethyl sulfide

Structural Information

Molecular Formula
C8H9ClS
SMILES
C1=CC=C(C=C1)CSCCl
InChI
InChI=1S/C8H9ClS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
UMFDSFPDTLREFS-UHFFFAOYSA-N
Compound name
chloromethylsulfanylmethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

174
Patents

172.01135 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.01863 132.4
[M+Na]+ 195.00057 146.8
[M+NH4]+ 190.04517 143.4
[M+K]+ 210.97451 136.1
[M-H]- 171.00407 136.1
[M+Na-2H]- 192.98602 140.6
[M]+ 172.01080 136.5
[M]- 172.01190 136.5
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

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