CID 2804511

2,4-dichloro-n-[(pyridin-3-yl)methyl]aniline

Structural Information

Molecular Formula
C12H10Cl2N2
SMILES
C1=CC(=CN=C1)CNC2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C12H10Cl2N2/c13-10-3-4-12(11(14)6-10)16-8-9-2-1-5-15-7-9/h1-7,16H,8H2
InChIKey
HNQDMSRGKGZQMN-UHFFFAOYSA-N
Compound name
2,4-dichloro-N-(pyridin-3-ylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

4
Patents

252.02211 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.029386 151.8
[M+Na]+ 275.011328 161.4
[M-H]- 251.014834 156.3
[M+NH4]+ 270.055933 168.6
[M+K]+ 290.985268 154.6
[M+H-H2O]+ 235.019370 144.9
[M+HCOO]- 297.020311 166.6
[M+CH3COO]- 311.035961 164.0
[M+Na-2H]- 272.996776 158.5
[M]+ 252.02156142 154.0
[M]- 252.02265858 154.0
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