CID 79587

4-cyanophenylacetic acid

Structural Information

Molecular Formula
C9H7NO2
SMILES
C1=CC(=CC=C1CC(=O)O)C#N
InChI
InChI=1S/C9H7NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5H2,(H,11,12)
InChIKey
WEBXRQONNWEETE-UHFFFAOYSA-N
Compound name
2-(4-cyanophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

891
Patents

161.04768 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.054956 134.6
[M+Na]+ 184.036898 144.6
[M-H]- 160.040404 137.0
[M+NH4]+ 179.081503 152.7
[M+K]+ 200.010838 141.6
[M+H-H2O]+ 144.044940 122.8
[M+HCOO]- 206.045881 153.9
[M+CH3COO]- 220.061531 187.9
[M+Na-2H]- 182.022346 139.9
[M]+ 161.04713142 129.5
[M]- 161.04822858 129.5
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