CID 519280

3-(cyanomethyl)benzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

142.0531 Da
Monoisotopic Mass

1.4
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