CID 90670

3-cyanobenzaldehyde

Structural Information

Molecular Formula
C8H5NO
SMILES
C1=CC(=CC(=C1)C#N)C=O
InChI
InChI=1S/C8H5NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H
InChIKey
HGZJJKZPPMFIBU-UHFFFAOYSA-N
Compound name
3-formylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

4347
Patents

131.03711 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.04439 126.7
[M+Na]+ 154.02633 139.9
[M+NH4]+ 149.07093 132.3
[M+K]+ 170.00027 130.1
[M-H]- 130.02983 121.9
[M+Na-2H]- 152.01178 132.0
[M]+ 131.03656 126.4
[M]- 131.03766 126.4
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