CID 3046239

61888-72-0

Structural Information

Molecular Formula

C₁₇H₁₅ClO₄

SMILES

CC(=O)OC1=CC(=CC(=C1)C2=CC=C(C=C2)Cl)CC(=O)OC

InChI

InChI=1S/C17H15ClO4/c1-11(19)22-16-8-12(9-17(20)21-2)7-14(10-16)13-3-5-15(18)6-4-13/h3-8,10H,9H2,1-2H3

InChIKey

CKMUKGHOCMJBLD-UHFFFAOYSA-N

Compound name

methyl 2-[3-acetyloxy-5-(4-chlorophenyl)phenyl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 318.0659 Da
Monoisotopic Mass: 3.7
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	168.9
[M+Na]+	341.055118	177.7
[M-H]-	317.058624	176.1
[M+NH4]+	336.099723	184.4
[M+K]+	357.029058	173.7
[M+H-H2O]+	301.063160	162.1
[M+HCOO]-	363.064101	187.1
[M+CH3COO]-	377.079751	205.1
[M+Na-2H]-	339.040566	170.7
[M]+	318.06535142	175.6
[M]-	318.06644858	175.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.