CID 10562310

2-(2,2,2-trifluoroethoxy)-2,3-dihydro-1h-isoindole-1,3-dione

Structural Information

Molecular Formula

C₁₀H₆F₃NO₃

SMILES

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

InChI

InChI=1S/C10H6F3NO3/c11-10(12,13)5-17-14-8(15)6-3-1-2-4-7(6)9(14)16/h1-4H,5H2

InChIKey

KAHYXMVUTQNSKN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 245.02998 Da
Monoisotopic Mass: 2.5
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]+	246.03726	146.1
[M+Na]+	268.01920	157.1
[M-H]-	244.02270	146.1
[M+NH4]+	263.06380	165.3
[M+K]+	283.99314	154.0
[M+H-H2O]+	228.02724	138.0
[M+HCOO]-	290.02818	164.4
[M+CH3COO]-	304.04383	190.5
[M+Na-2H]-	266.00465	150.6
[M]+	245.02943	145.0
[M]-	245.03053	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe