CID 3057762

Brn 5579887

Structural Information

Molecular Formula

C₁₈H₁₈O₄

SMILES

CC1=CC=C(C=C1)C(=O)C2=C(C(=CC=C2)OC(C)C(=O)O)C

InChI

InChI=1S/C18H18O4/c1-11-7-9-14(10-8-11)17(19)15-5-4-6-16(12(15)2)22-13(3)18(20)21/h4-10,13H,1-3H3,(H,20,21)

InChIKey

CAZVGLSUGNOAFT-UHFFFAOYSA-N

Compound name

2-[2-methyl-3-(4-methylbenzoyl)phenoxy]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 298.1205 Da
Monoisotopic Mass: 4.0
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]+	299.127776	167.5
[M+Na]+	321.109718	174.1
[M-H]-	297.113224	173.2
[M+NH4]+	316.154323	181.8
[M+K]+	337.083658	171.4
[M+H-H2O]+	281.117760	160.1
[M+HCOO]-	343.118701	187.3
[M+CH3COO]-	357.134351	204.3
[M+Na-2H]-	319.095166	167.4
[M]+	298.11995142	169.9
[M]-	298.12104858	169.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe