CID 5230282

4-[(4-bromobenzyl)oxy]-3-methoxybenzoic acid

Structural Information

Molecular Formula
C15H13BrO4
SMILES
COC1=C(C=CC(=C1)C(=O)O)OCC2=CC=C(C=C2)Br
InChI
InChI=1S/C15H13BrO4/c1-19-14-8-11(15(17)18)4-7-13(14)20-9-10-2-5-12(16)6-3-10/h2-8H,9H2,1H3,(H,17,18)
InChIKey
GATMQUPWPCOCMJ-UHFFFAOYSA-N
Compound name
4-[(4-bromophenyl)methoxy]-3-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.99973 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.00701 166.2
[M+Na]+ 358.98895 176.7
[M-H]- 334.99245 174.2
[M+NH4]+ 354.03355 182.9
[M+K]+ 374.96289 165.8
[M+H-H2O]+ 318.99699 164.8
[M+HCOO]- 380.99793 186.0
[M+CH3COO]- 395.01358 203.2
[M+Na-2H]- 356.97440 170.7
[M]+ 335.99918 187.6
[M]- 336.00028 187.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.