CID 3014570

4-(benzylamino)butanenitrile

Structural Information

Molecular Formula
C11H14N2
SMILES
C1=CC=C(C=C1)CNCCCC#N
InChI
InChI=1S/C11H14N2/c12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-3,6-7,13H,4-5,9-10H2
InChIKey
NZJWITSLFKTATC-UHFFFAOYSA-N
Compound name
4-(benzylamino)butanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

174.11569 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.122966 139.8
[M+Na]+ 197.104908 147.8
[M-H]- 173.108414 142.5
[M+NH4]+ 192.149513 157.7
[M+K]+ 213.078848 144.3
[M+H-H2O]+ 157.112950 127.0
[M+HCOO]- 219.113891 161.0
[M+CH3COO]- 233.129541 195.6
[M+Na-2H]- 195.090356 146.7
[M]+ 174.11514142 134.7
[M]- 174.11623858 134.7
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