CID 12087

4-cyanobenzoic acid

Structural Information

Molecular Formula
C8H5NO2
SMILES
C1=CC(=CC=C1C#N)C(=O)O
InChI
InChI=1S/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)
InChIKey
ADCUEPOHPCPMCE-UHFFFAOYSA-N
Compound name
4-cyanobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

27
References

4640
Patents

147.03203 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.03931 130.1
[M+Na]+ 170.02125 142.0
[M+NH4]+ 165.06585 134.7
[M+K]+ 185.99519 133.6
[M-H]- 146.02475 124.1
[M+Na-2H]- 168.00670 134.1
[M]+ 147.03148 129.2
[M]- 147.03258 129.2
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