CID 66042

4-cyanobenzaldehyde

Structural Information

Molecular Formula
C8H5NO
SMILES
C1=CC(=CC=C1C=O)C#N
InChI
InChI=1S/C8H5NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,6H
InChIKey
WZWIQYMTQZCSKI-UHFFFAOYSA-N
Compound name
4-formylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

31
References

8792
Patents

131.03711 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.044386 125.2
[M+Na]+ 154.026328 136.3
[M-H]- 130.029834 129.0
[M+NH4]+ 149.070933 145.2
[M+K]+ 170.000268 133.4
[M+H-H2O]+ 114.034370 113.5
[M+HCOO]- 176.035311 146.8
[M+CH3COO]- 190.050961 185.0
[M+Na-2H]- 152.011776 132.7
[M]+ 131.03656142 120.8
[M]- 131.03765858 120.8
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