CID 114038

Usaf in-6

Structural Information

Molecular Formula
C14H15NS
SMILES
C1=CC=C(C=C1)SCCCC2=CC=NC=C2
InChI
InChI=1S/C14H15NS/c1-2-6-14(7-3-1)16-12-4-5-13-8-10-15-11-9-13/h1-3,6-11H,4-5,12H2
InChIKey
FGUKFNLWDQMTGD-UHFFFAOYSA-N
Compound name
4-(3-phenylsulfanylpropyl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.09251 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.099786 149.5
[M+Na]+ 252.081728 156.8
[M-H]- 228.085234 154.5
[M+NH4]+ 247.126333 166.6
[M+K]+ 268.055668 151.8
[M+H-H2O]+ 212.089770 141.6
[M+HCOO]- 274.090711 167.6
[M+CH3COO]- 288.106361 161.6
[M+Na-2H]- 250.067176 154.5
[M]+ 229.09196142 151.2
[M]- 229.09305858 151.2
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

No patent data available for this compound.