CID 21882

3-phenylpentanoic acid

Structural Information

Molecular Formula
C11H14O2
SMILES
CCC(CC(=O)O)C1=CC=CC=C1
InChI
InChI=1S/C11H14O2/c1-2-9(8-11(12)13)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,12,13)
InChIKey
NJEKDDOCPZKREE-UHFFFAOYSA-N
Compound name
3-phenylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

198
Patents

178.09938 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.10666 139.7
[M+Na]+ 201.08860 151.2
[M+NH4]+ 196.13320 147.7
[M+K]+ 217.06254 145.5
[M-H]- 177.09210 140.9
[M+Na-2H]- 199.07405 145.7
[M]+ 178.09883 141.6
[M]- 178.09993 141.6
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