CID 20721907

1826895-07-1

Structural Information

Molecular Formula

C₁₇H₁₃NO₄

SMILES

CC1=CC=C(C=C1)CC(=O)ON2C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C17H13NO4/c1-11-6-8-12(9-7-11)10-15(19)22-18-16(20)13-4-2-3-5-14(13)17(18)21/h2-9H,10H2,1H3

InChIKey

ZFSJKORVLOZPLO-UHFFFAOYSA-N

Compound name

(1,3-dioxoisoindol-2-yl) 2-(4-methylphenyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 295.08447 Da
Monoisotopic Mass: 2.9
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]+	296.091746	165.3
[M+Na]+	318.073688	174.7
[M-H]-	294.077194	172.3
[M+NH4]+	313.118293	182.1
[M+K]+	334.047628	170.8
[M+H-H2O]+	278.081730	157.6
[M+HCOO]-	340.082671	186.8
[M+CH3COO]-	354.098321	202.3
[M+Na-2H]-	316.059136	167.4
[M]+	295.08392142	168.5
[M]-	295.08501858	168.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe