CID 11334100

N-(trifluoromethylthio)phthalimide

Structural Information

Molecular Formula

C₉H₄F₃NO₂S

SMILES

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

InChI

InChI=1S/C9H4F3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H

InChIKey

CFNSRIIHFLPQCE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 73
Patents: 246.99149 Da
Monoisotopic Mass: 2.1
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]+	247.99877	145.9
[M+Na]+	269.98071	157.7
[M-H]-	245.98421	146.2
[M+NH4]+	265.02531	165.8
[M+K]+	285.95465	153.6
[M+H-H2O]+	229.98875	138.4
[M+HCOO]-	291.98969	159.4
[M+CH3COO]-	306.00534	189.1
[M+Na-2H]-	267.96616	147.9
[M]+	246.99094	145.7
[M]-	246.99204	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe