CID 77368

2-(cyanomethyl)benzonitrile

Structural Information

Molecular Formula
C9H6N2
SMILES
C1=CC=C(C(=C1)CC#N)C#N
InChI
InChI=1S/C9H6N2/c10-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5H2
InChIKey
GKHSEDFDYXZGCG-UHFFFAOYSA-N
Compound name
2-(cyanomethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

190
Patents

142.0531 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.06038 144.2
[M+Na]+ 165.04232 154.7
[M-H]- 141.04582 147.9
[M+NH4]+ 160.08692 158.5
[M+K]+ 181.01626 150.9
[M+H-H2O]+ 125.05036 129.6
[M+HCOO]- 187.05130 157.6
[M+CH3COO]- 201.06695 210.2
[M+Na-2H]- 163.02777 148.0
[M]+ 142.05255 136.3
[M]- 142.05365 136.3
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