CID 9361742

3-(4-cyanophenyl)-propionic acid

Structural Information

Molecular Formula
C10H9NO2
SMILES
C1=CC(=CC=C1CCC(=O)O)C#N
InChI
InChI=1S/C10H9NO2/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-4H,5-6H2,(H,12,13)
InChIKey
RHIGOXBTMPLABF-UHFFFAOYSA-N
Compound name
3-(4-cyanophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

261
Patents

175.06332 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07060 138.6
[M+Na]+ 198.05254 148.2
[M-H]- 174.05604 140.8
[M+NH4]+ 193.09714 156.2
[M+K]+ 214.02648 145.0
[M+H-H2O]+ 158.06058 126.7
[M+HCOO]- 220.06152 157.6
[M+CH3COO]- 234.07717 190.6
[M+Na-2H]- 196.03799 143.4
[M]+ 175.06277 133.8
[M]- 175.06387 133.8
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