CID 2804545

4-chloro-n-(pyridin-3-ylmethyl)aniline

Structural Information

Molecular Formula
C12H11ClN2
SMILES
C1=CC(=CN=C1)CNC2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H11ClN2/c13-11-3-5-12(6-4-11)15-9-10-2-1-7-14-8-10/h1-8,15H,9H2
InChIKey
MLOJAKGCMJIRQY-UHFFFAOYSA-N
Compound name
4-chloro-N-(pyridin-3-ylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

6
Patents

218.06108 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.06836 145.4
[M+Na]+ 241.05030 153.8
[M-H]- 217.05380 150.4
[M+NH4]+ 236.09490 162.9
[M+K]+ 257.02424 148.2
[M+H-H2O]+ 201.05834 137.9
[M+HCOO]- 263.05928 165.5
[M+CH3COO]- 277.07493 158.1
[M+Na-2H]- 239.03575 153.8
[M]+ 218.06053 146.0
[M]- 218.06163 146.0
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