CID 4775

4-phenylbutyric acid

Structural Information

Molecular Formula
C10H12O2
SMILES
C1=CC=C(C=C1)CCCC(=O)O
InChI
InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
InChIKey
OBKXEAXTFZPCHS-UHFFFAOYSA-N
Compound name
4-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1246
References

60426
Patents

164.08372 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.09100 134.7
[M+Na]+ 187.07294 141.2
[M-H]- 163.07644 136.7
[M+NH4]+ 182.11754 154.5
[M+K]+ 203.04688 139.1
[M+H-H2O]+ 147.08098 129.1
[M+HCOO]- 209.08192 157.1
[M+CH3COO]- 223.09757 175.7
[M+Na-2H]- 185.05839 140.6
[M]+ 164.08317 134.6
[M]- 164.08427 134.6
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