CID 43681569

1153004-32-0

Structural Information

Molecular Formula
C13H10ClN3
SMILES
C1=CC=NC(=C1)CNC2=C(C=CC(=C2)Cl)C#N
InChI
InChI=1S/C13H10ClN3/c14-11-5-4-10(8-15)13(7-11)17-9-12-3-1-2-6-16-12/h1-7,17H,9H2
InChIKey
BYZRSCUTFWBZQU-UHFFFAOYSA-N
Compound name
4-chloro-2-(pyridin-2-ylmethylamino)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.05632 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.063596 155.5
[M+Na]+ 266.045538 166.4
[M-H]- 242.049044 159.2
[M+NH4]+ 261.090143 170.2
[M+K]+ 282.019478 159.1
[M+H-H2O]+ 226.053580 141.4
[M+HCOO]- 288.054521 171.6
[M+CH3COO]- 302.070171 166.1
[M+Na-2H]- 264.030986 161.5
[M]+ 243.05577142 151.3
[M]- 243.05686858 151.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.