CID 457594

3-(aminomethyl)benzonitrile

Structural Information

Molecular Formula
C8H8N2
SMILES
C1=CC(=CC(=C1)C#N)CN
InChI
InChI=1S/C8H8N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5,9H2
InChIKey
XFKPORAVEUOIRF-UHFFFAOYSA-N
Compound name
3-(aminomethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

915
Patents

132.06874 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.07602 129.9
[M+Na]+ 155.05796 141.9
[M+NH4]+ 150.10256 135.5
[M+K]+ 171.03190 132.2
[M-H]- 131.06146 125.7
[M+Na-2H]- 153.04341 134.8
[M]+ 132.06819 129.5
[M]- 132.06929 129.5
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