CID 10083316

Bis(4-cyanobenzyl)amine hydrochloride

Structural Information

Molecular Formula
C16H13N3
SMILES
C1=CC(=CC=C1CNCC2=CC=C(C=C2)C#N)C#N
InChI
InChI=1S/C16H13N3/c17-9-13-1-5-15(6-2-13)11-19-12-16-7-3-14(10-18)4-8-16/h1-8,19H,11-12H2
InChIKey
DDJWDGHTAANTCU-UHFFFAOYSA-N
Compound name
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

247.11095 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.11823 171.0
[M+Na]+ 270.10017 180.6
[M-H]- 246.10367 175.1
[M+NH4]+ 265.14477 181.7
[M+K]+ 286.07411 173.9
[M+H-H2O]+ 230.10821 154.6
[M+HCOO]- 292.10915 183.9
[M+CH3COO]- 306.12480 224.6
[M+Na-2H]- 268.08562 172.6
[M]+ 247.11040 162.1
[M]- 247.11150 162.1
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