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]+ 257.08400 161.7
[M+Na]+ 279.06594 172.3
[M-H]- 255.06944 166.8
[M+NH4]+ 274.11054 177.3
[M+K]+ 295.03988 164.3
[M+H-H2O]+ 239.07398 148.5
[M+HCOO]- 301.07492 178.6
[M+CH3COO]- 315.09057 207.6
[M+Na-2H]- 277.05139 166.5
[M]+ 256.07617 157.9
[M]- 256.07727 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