CID 99025

5005-37-8

Structural Information

Molecular Formula
C13H9ClN2
SMILES
C1=CC=NC(=C1)C(C#N)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H9ClN2/c14-11-6-4-10(5-7-11)12(9-15)13-3-1-2-8-16-13/h1-8,12H
InChIKey
TVLXKCIMEBLREH-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-2-pyridin-2-ylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

228.04543 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.052706 151.1
[M+Na]+ 251.034648 161.9
[M-H]- 227.038154 154.8
[M+NH4]+ 246.079253 166.4
[M+K]+ 267.008588 154.8
[M+H-H2O]+ 211.042690 137.2
[M+HCOO]- 273.043631 165.6
[M+CH3COO]- 287.059281 162.0
[M+Na-2H]- 249.020096 156.5
[M]+ 228.04488142 146.7
[M]- 228.04597858 146.7
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