CID 3686128

20037-38-1

Structural Information

Molecular Formula

C₁₀H₉BrO₅

SMILES

COC1=CC(=CC(=C1OCC(=O)O)C=O)Br

InChI

InChI=1S/C10H9BrO5/c1-15-8-3-7(11)2-6(4-12)10(8)16-5-9(13)14/h2-4H,5H2,1H3,(H,13,14)

InChIKey

RCDYCPFAYHFSLV-UHFFFAOYSA-N

Compound name

2-(4-bromo-2-formyl-6-methoxyphenoxy)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 287.96335 Da
Monoisotopic Mass: 1.6
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]+	288.97063	151.5
[M+Na]+	310.95257	153.8
[M+NH4]+	305.99717	154.1
[M+K]+	326.92651	155.4
[M-H]-	286.95607	149.9
[M+Na-2H]-	308.93802	152.7
[M]+	287.96280	149.9
[M]-	287.96390	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe