CID 12292309

55453-89-9

Structural Information

Molecular Formula
C16H14O5
SMILES
C1=CC=C(C(=C1)COC2=CC=C(C=C2)CC(=O)O)C(=O)O
InChI
InChI=1S/C16H14O5/c17-15(18)9-11-5-7-13(8-6-11)21-10-12-3-1-2-4-14(12)16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)
InChIKey
BCYWXPITXHFIQM-UHFFFAOYSA-N
Compound name
2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

286.08414 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.09142 162.8
[M+Na]+ 309.07336 169.0
[M-H]- 285.07686 166.9
[M+NH4]+ 304.11796 176.5
[M+K]+ 325.04730 165.9
[M+H-H2O]+ 269.08140 155.3
[M+HCOO]- 331.08234 182.9
[M+CH3COO]- 345.09799 195.9
[M+Na-2H]- 307.05881 165.2
[M]+ 286.08359 164.2
[M]- 286.08469 164.2
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