CID 10854155

3,4-bis(benzyloxy)benzoic acid

Structural Information

Molecular Formula
C21H18O4
SMILES
C1=CC=C(C=C1)COC2=C(C=C(C=C2)C(=O)O)OCC3=CC=CC=C3
InChI
InChI=1S/C21H18O4/c22-21(23)18-11-12-19(24-14-16-7-3-1-4-8-16)20(13-18)25-15-17-9-5-2-6-10-17/h1-13H,14-15H2,(H,22,23)
InChIKey
BYOKJLCIKSFPDU-UHFFFAOYSA-N
Compound name
3,4-bis(phenylmethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

170
Patents

334.1205 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.12778 179.7
[M+Na]+ 357.10972 195.1
[M+NH4]+ 352.15432 187.3
[M+K]+ 373.08366 186.7
[M-H]- 333.11322 185.6
[M+Na-2H]- 355.09517 190.3
[M]+ 334.11995 183.7
[M]- 334.12105 183.7
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