CID 13930705

26322-20-3

Structural Information

Molecular Formula
C16H16N2
SMILES
C1=CC=C(C=C1)CN(CCC#N)C2=CC=CC=C2
InChI
InChI=1S/C16H16N2/c17-12-7-13-18(16-10-5-2-6-11-16)14-15-8-3-1-4-9-15/h1-6,8-11H,7,13-14H2
InChIKey
ZTTPWPKJVSSSMW-UHFFFAOYSA-N
Compound name
3-(N-benzylanilino)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

125
Patents

236.13135 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.138626 159.2
[M+Na]+ 259.120568 166.9
[M-H]- 235.124074 164.8
[M+NH4]+ 254.165173 174.6
[M+K]+ 275.094508 161.5
[M+H-H2O]+ 219.128610 144.5
[M+HCOO]- 281.129551 180.3
[M+CH3COO]- 295.145201 208.1
[M+Na-2H]- 257.106016 164.7
[M]+ 236.13080142 154.0
[M]- 236.13189858 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