CID 737267

4-(phenoxymethyl)benzoic acid

Structural Information

Molecular Formula
C14H12O3
SMILES
C1=CC=C(C=C1)OCC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C14H12O3/c15-14(16)12-8-6-11(7-9-12)10-17-13-4-2-1-3-5-13/h1-9H,10H2,(H,15,16)
InChIKey
GRBUVHSYBRTCIB-UHFFFAOYSA-N
Compound name
4-(phenoxymethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

121
Patents

228.07864 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.08592 148.9
[M+Na]+ 251.06786 155.9
[M-H]- 227.07136 154.4
[M+NH4]+ 246.11246 165.8
[M+K]+ 267.04180 152.7
[M+H-H2O]+ 211.07590 141.7
[M+HCOO]- 273.07684 171.7
[M+CH3COO]- 287.09249 186.7
[M+Na-2H]- 249.05331 154.6
[M]+ 228.07809 149.5
[M]- 228.07919 149.5
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