CID 12398850

3-(2-cyanophenyl)propanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

175.06332 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07060 138.2
[M+Na]+ 198.05254 149.7
[M+NH4]+ 193.09714 142.5
[M+K]+ 214.02648 141.0
[M-H]- 174.05604 132.2
[M+Na-2H]- 196.03799 141.7
[M]+ 175.06277 137.2
[M]- 175.06387 137.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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