CID 21102

Benorilate

Structural Information

Molecular Formula

C₁₇H₁₅NO₅

SMILES

CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2OC(=O)C

InChI

InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)

InChIKey

FEJKLNWAOXSSNR-UHFFFAOYSA-N

Compound name

(4-acetamidophenyl) 2-acetyloxybenzoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 26
References: 14417
Patents: 313.09503 Da
Monoisotopic Mass: 2.2
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]+	314.102306	170.2
[M+Na]+	336.084248	176.1
[M-H]-	312.087754	177.0
[M+NH4]+	331.128853	183.9
[M+K]+	352.058188	174.5
[M+H-H2O]+	296.092290	161.8
[M+HCOO]-	358.093231	193.2
[M+CH3COO]-	372.108881	207.0
[M+Na-2H]-	334.069696	172.2
[M]+	313.09448142	173.3
[M]-	313.09557858	173.3

Literature stripe

literature stripe

Patent stripe

patents stripe