CID 94004

58249-87-9

Structural Information

Molecular Formula

C₁₅H₁₁ClO₃

SMILES

C1=CC=C(C=C1)C(=O)OCC2=CC=CC=C2C(=O)Cl

InChI

InChI=1S/C15H11ClO3/c16-14(17)13-9-5-4-8-12(13)10-19-15(18)11-6-2-1-3-7-11/h1-9H,10H2

InChIKey

UDEQFYWNFHWPRH-UHFFFAOYSA-N

Compound name

(2-carbonochloridoylphenyl)methyl benzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 89
Patents: 274.03967 Da
Monoisotopic Mass: 3.8
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]+	275.046946	158.0
[M+Na]+	297.028888	165.9
[M-H]-	273.032394	164.6
[M+NH4]+	292.073493	174.6
[M+K]+	313.002828	161.4
[M+H-H2O]+	257.036930	151.3
[M+HCOO]-	319.037871	176.6
[M+CH3COO]-	333.053521	195.4
[M+Na-2H]-	295.014336	162.0
[M]+	274.03912142	161.7
[M]-	274.04021858	161.7

Literature stripe

literature stripe

Patent stripe

patents stripe