CID 1091740

4-({[(4-chlorophenyl)methyl]amino}methyl)benzonitrile

Structural Information

Molecular Formula
C15H13ClN2
SMILES
C1=CC(=CC=C1CNCC2=CC=C(C=C2)Cl)C#N
InChI
InChI=1S/C15H13ClN2/c16-15-7-5-14(6-8-15)11-18-10-13-3-1-12(9-17)2-4-13/h1-8,18H,10-11H2
InChIKey
XVQZXXZMESUNQH-UHFFFAOYSA-N
Compound name
4-[[(4-chlorophenyl)methylamino]methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

256.07672 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.083996 161.7
[M+Na]+ 279.065938 172.3
[M-H]- 255.069444 166.8
[M+NH4]+ 274.110543 177.3
[M+K]+ 295.039878 164.3
[M+H-H2O]+ 239.073980 148.5
[M+HCOO]- 301.074921 178.6
[M+CH3COO]- 315.090571 207.6
[M+Na-2H]- 277.051386 166.5
[M]+ 256.07617142 157.9
[M]- 256.07726858 157.9
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

patents stripe