CID 761519

4-[2-(4-bromophenylsulfanyl)ethyl]pyridine

Structural Information

Molecular Formula
C13H12BrNS
SMILES
C1=CC(=CC=C1SCCC2=CC=NC=C2)Br
InChI
InChI=1S/C13H12BrNS/c14-12-1-3-13(4-2-12)16-10-7-11-5-8-15-9-6-11/h1-6,8-9H,7,10H2
InChIKey
WYTKFIDAXZBAHT-UHFFFAOYSA-N
Compound name
4-[2-(4-bromophenyl)sulfanylethyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

292.98737 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.99465 147.3
[M+Na]+ 315.97659 159.3
[M-H]- 291.98009 155.5
[M+NH4]+ 311.02119 166.2
[M+K]+ 331.95053 146.4
[M+H-H2O]+ 275.98463 146.9
[M+HCOO]- 337.98557 164.0
[M+CH3COO]- 352.00122 162.0
[M+Na-2H]- 313.96204 154.1
[M]+ 292.98682 168.0
[M]- 292.98792 168.0
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