CID 53184

Brn 2301041

Structural Information

Molecular Formula

C₁₇H₁₆O₆

SMILES

COC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)OCC(=O)O)OC

InChI

InChI=1S/C17H16O6/c1-21-13-7-8-14(15(9-13)22-2)17(20)11-3-5-12(6-4-11)23-10-16(18)19/h3-9H,10H2,1-2H3,(H,18,19)

InChIKey

STNUKZNYDPNBNJ-UHFFFAOYSA-N

Compound name

2-[4-(2,4-dimethoxybenzoyl)phenoxy]acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 316.0947 Da
Monoisotopic Mass: 2.8
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]+	317.101976	169.1
[M+Na]+	339.083918	176.0
[M-H]-	315.087424	174.8
[M+NH4]+	334.128523	182.5
[M+K]+	355.057858	174.4
[M+H-H2O]+	299.091960	161.1
[M+HCOO]-	361.092901	190.5
[M+CH3COO]-	375.108551	204.7
[M+Na-2H]-	337.069366	170.9
[M]+	316.09415142	174.5
[M]-	316.09524858	174.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe