CID 2853944

55680-87-0

Structural Information

Molecular Formula

C₁₆H₁₇NO₃

SMILES

CCOC1=CC=C(C=C1)N2C(=O)C3CC=CCC3C2=O

InChI

InChI=1S/C16H17NO3/c1-2-20-12-9-7-11(8-10-12)17-15(18)13-5-3-4-6-14(13)16(17)19/h3-4,7-10,13-14H,2,5-6H2,1H3

InChIKey

RYBOWGGSLZMXJY-UHFFFAOYSA-N

Compound name

2-(4-ethoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 271.12085 Da
Monoisotopic Mass: 2.3
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]+	272.128126	161.3
[M+Na]+	294.110068	169.3
[M-H]-	270.113574	167.6
[M+NH4]+	289.154673	179.2
[M+K]+	310.084008	165.3
[M+H-H2O]+	254.118110	153.7
[M+HCOO]-	316.119051	180.9
[M+CH3COO]-	330.134701	198.4
[M+Na-2H]-	292.095516	163.0
[M]+	271.12030142	161.3
[M]-	271.12139858	161.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe