CID 65656

Parcetasal

Structural Information

Molecular Formula

C₁₇H₁₅NO₅

SMILES

CC(=O)NC1=CC=C(C=C1)OC2(OC3=CC=CC=C3C(=O)O2)C

InChI

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

InChIKey

ZAPRLADYRFPQSH-UHFFFAOYSA-N

Compound name

N-[4-[(2-methyl-4-oxo-1,3-benzodioxin-2-yl)oxy]phenyl]acetamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 285
Patents: 313.09503 Da
Monoisotopic Mass: 2.8
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]+	314.102306	170.2
[M+Na]+	336.084248	177.9
[M-H]-	312.087754	179.3
[M+NH4]+	331.128853	184.5
[M+K]+	352.058188	177.9
[M+H-H2O]+	296.092290	162.0
[M+HCOO]-	358.093231	189.9
[M+CH3COO]-	372.108881	207.2
[M+Na-2H]-	334.069696	177.7
[M]+	313.09448142	173.4
[M]-	313.09557858	173.4

Literature stripe

literature stripe

Patent stripe

patents stripe