CID 3068856

83938-06-1

Structural Information

Molecular Formula

C₁₅H₁₃ClO₂

SMILES

CCOC(=O)C1=CC=C(C=C1)C2=CC=CC=C2Cl

InChI

InChI=1S/C15H13ClO2/c1-2-18-15(17)12-9-7-11(8-10-12)13-5-3-4-6-14(13)16/h3-10H,2H2,1H3

InChIKey

VSADAMDGILALBX-UHFFFAOYSA-N

Compound name

ethyl 4-(2-chlorophenyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 260.0604 Da
Monoisotopic Mass: 4.7
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]+	261.067676	155.8
[M+Na]+	283.049618	164.8
[M-H]-	259.053124	162.7
[M+NH4]+	278.094223	173.6
[M+K]+	299.023558	159.8
[M+H-H2O]+	243.057660	149.3
[M+HCOO]-	305.058601	175.0
[M+CH3COO]-	319.074251	194.4
[M+Na-2H]-	281.035066	160.3
[M]+	260.05985142	159.8
[M]-	260.06094858	159.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe