CID 22741

4-phenoxybutyric acid

Structural Information

Molecular Formula
C10H12O3
SMILES
C1=CC=C(C=C1)OCCCC(=O)O
InChI
InChI=1S/C10H12O3/c11-10(12)7-4-8-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
InChIKey
YKYVPFIBWVQZCE-UHFFFAOYSA-N
Compound name
4-phenoxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

2002
Patents

180.07864 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08592 137.8
[M+Na]+ 203.06786 144.2
[M-H]- 179.07136 139.8
[M+NH4]+ 198.11246 156.8
[M+K]+ 219.04180 142.6
[M+H-H2O]+ 163.07590 131.9
[M+HCOO]- 225.07684 160.4
[M+CH3COO]- 239.09249 177.7
[M+Na-2H]- 201.05331 143.7
[M]+ 180.07809 139.1
[M]- 180.07919 139.1
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