CID 483631

4-[(3-bromophenyl)methylthio]pyridine-2-carbonitrile

Structural Information

Molecular Formula
C13H9BrN2S
SMILES
C1=CC(=CC(=C1)Br)CSC2=CC(=NC=C2)C#N
InChI
InChI=1S/C13H9BrN2S/c14-11-3-1-2-10(6-11)9-17-13-4-5-16-12(7-13)8-15/h1-7H,9H2
InChIKey
POQBDRHVSMOFOB-UHFFFAOYSA-N
Compound name
4-[(3-bromophenyl)methylsulfanyl]pyridine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.96698 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.97426 151.7
[M+Na]+ 326.95620 166.5
[M-H]- 302.95970 157.9
[M+NH4]+ 322.00080 168.3
[M+K]+ 342.93014 152.7
[M+H-H2O]+ 286.96424 144.3
[M+HCOO]- 348.96518 167.1
[M+CH3COO]- 362.98083 164.6
[M+Na-2H]- 324.94165 157.1
[M]+ 303.96643 165.6
[M]- 303.96753 165.6
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

No patent data available for this compound.