CID 13255

Benzyl phenyl sulfide

Structural Information

Molecular Formula
C13H12S
SMILES
C1=CC=C(C=C1)CSC2=CC=CC=C2
InChI
InChI=1S/C13H12S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10H,11H2
InChIKey
LKMCJXXOBRCATQ-UHFFFAOYSA-N
Compound name
benzylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

35531
Patents

200.06598 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.07326 141.5
[M+Na]+ 223.05520 157.3
[M+NH4]+ 218.09980 152.8
[M+K]+ 239.02914 145.7
[M-H]- 199.05870 148.0
[M+Na-2H]- 221.04065 152.9
[M]+ 200.06543 146.4
[M]- 200.06653 146.4
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