CID 3057759

Brn 5579516

Structural Information

Molecular Formula

C₁₇H₁₅ClO₄

SMILES

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

InChI

InChI=1S/C17H15ClO4/c1-10-3-4-13(9-15(10)22-11(2)17(20)21)16(19)12-5-7-14(18)8-6-12/h3-9,11H,1-2H3,(H,20,21)

InChIKey

METBMERQAIEXBJ-UHFFFAOYSA-N

Compound name

2-[5-(4-chlorobenzoyl)-2-methylphenoxy]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 318.0659 Da
Monoisotopic Mass: 4.2
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]+	319.073176	167.9
[M+Na]+	341.055118	175.8
[M-H]-	317.058624	173.7
[M+NH4]+	336.099723	182.4
[M+K]+	357.029058	171.5
[M+H-H2O]+	301.063160	161.6
[M+HCOO]-	363.064101	183.7
[M+CH3COO]-	377.079751	204.9
[M+Na-2H]-	339.040566	168.1
[M]+	318.06535142	172.4
[M]-	318.06644858	172.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe