CID 12507903

1-(benzylsulfanyl)-2-(chloromethyl)benzene

Structural Information

Molecular Formula
C14H13ClS
SMILES
C1=CC=C(C=C1)CSC2=CC=CC=C2CCl
InChI
InChI=1S/C14H13ClS/c15-10-13-8-4-5-9-14(13)16-11-12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKey
UWMPWJXKRMTVIN-UHFFFAOYSA-N
Compound name
1-benzylsulfanyl-2-(chloromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

248.04265 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.049926 151.4
[M+Na]+ 271.031868 160.2
[M-H]- 247.035374 158.2
[M+NH4]+ 266.076473 170.2
[M+K]+ 287.005808 153.7
[M+H-H2O]+ 231.039910 145.3
[M+HCOO]- 293.040851 166.2
[M+CH3COO]- 307.056501 164.2
[M+Na-2H]- 269.017316 155.2
[M]+ 248.04210142 155.1
[M]- 248.04319858 155.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe