CID 7505

Benzonitrile

Structural Information

Molecular Formula
C7H5N
SMILES
C1=CC=C(C=C1)C#N
InChI
InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
InChIKey
JFDZBHWFFUWGJE-UHFFFAOYSA-N
Compound name
benzonitrile
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

650
References

107868
Patents

103.0422 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 104.04948 121.2
[M+Na]+ 126.03142 134.6
[M+NH4]+ 121.07602 127.7
[M+K]+ 142.00536 124.4
[M-H]- 102.03492 117.1
[M+Na-2H]- 124.01687 127.5
[M]+ 103.04165 121.2
[M]- 103.04275 121.2
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