CID 585015

364610-26-4

Structural Information

Molecular Formula

C₁₄H₁₁BrO₃

SMILES

C1=CC=C(C(=C1)OCC2=CC=C(C=C2)C(=O)O)Br

InChI

InChI=1S/C14H11BrO3/c15-12-3-1-2-4-13(12)18-9-10-5-7-11(8-6-10)14(16)17/h1-8H,9H2,(H,16,17)

InChIKey

RSOSIENOPSGTLO-UHFFFAOYSA-N

Compound name

4-[(2-bromophenoxy)methyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 305.98917 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	306.996446	159.6
[M+Na]+	328.978388	169.9
[M-H]-	304.981894	167.5
[M+NH4]+	324.022993	177.3
[M+K]+	344.952328	158.6
[M+H-H2O]+	288.986430	158.6
[M+HCOO]-	350.987371	179.6
[M+CH3COO]-	365.003021	197.4
[M+Na-2H]-	326.963836	165.3
[M]+	305.98862142	179.0
[M]-	305.98971858	179.0

Literature stripe

literature stripe

Patent stripe

patents stripe