CID 102191547

1401714-42-8

Structural Information

Molecular Formula

C₉H₄F₅IO₂

SMILES

C1=CC=C2C(=C1)C(=O)OI2C(C(F)(F)F)(F)F

InChI

InChI=1S/C9H4F5IO2/c10-8(11,12)9(13,14)15-6-4-2-1-3-5(6)7(16)17-15/h1-4H

InChIKey

KECFAALRJUVVHA-UHFFFAOYSA-N

Compound name

1-(1,1,2,2,2-pentafluoroethyl)-1lambda3,2-benziodoxol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 365.91763 Da
Monoisotopic Mass: 4.3
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]+	366.92491	150.3
[M+Na]+	388.90685	154.0
[M-H]-	364.91035	142.9
[M+NH4]+	383.95145	164.0
[M+K]+	404.88079	157.2
[M+H-H2O]+	348.91489	138.7
[M+HCOO]-	410.91583	160.5
[M+CH3COO]-	424.93148	199.5
[M+Na-2H]-	386.89230	144.7
[M]+	365.91708	142.7
[M]-	365.91818	142.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe