CID 153338659

2-(trifluoromethoxy)isoindoline-1,3-dione

Structural Information

Molecular Formula

C₉H₄F₃NO₃

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)OC(F)(F)F

InChI

InChI=1S/C9H4F3NO3/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H

InChIKey

DEBDHIMLZUJSMA-UHFFFAOYSA-N

Compound name

2-(trifluoromethoxy)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 231.01433 Da
Monoisotopic Mass: 2.6
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]+	232.02161	141.2
[M+Na]+	254.00355	152.8
[M-H]-	230.00705	141.5
[M+NH4]+	249.04815	161.1
[M+K]+	269.97749	149.8
[M+H-H2O]+	214.01159	133.4
[M+HCOO]-	276.01253	159.9
[M+CH3COO]-	290.02818	187.5
[M+Na-2H]-	251.98900	146.3
[M]+	231.01378	139.9
[M]-	231.01488	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe