CID 43082764

4-[(2-cyanoethyl)amino]benzonitrile

Structural Information

Molecular Formula
C10H9N3
SMILES
C1=CC(=CC=C1C#N)NCCC#N
InChI
InChI=1S/C10H9N3/c11-6-1-7-13-10-4-2-9(8-12)3-5-10/h2-5,13H,1,7H2
InChIKey
RZBNTVICQQJVQH-UHFFFAOYSA-N
Compound name
4-(2-cyanoethylamino)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

171.07965 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.086926 151.2
[M+Na]+ 194.068868 160.4
[M-H]- 170.072374 154.4
[M+NH4]+ 189.113473 164.2
[M+K]+ 210.042808 156.9
[M+H-H2O]+ 154.076910 136.0
[M+HCOO]- 216.077851 164.8
[M+CH3COO]- 230.093501 215.2
[M+Na-2H]- 192.054316 154.5
[M]+ 171.07910142 142.8
[M]- 171.08019858 142.8
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