CID 58971

101832-10-4

Structural Information

Molecular Formula

C₁₀H₅F₃N₂O₃

SMILES

C1=CC2=C(C=C1[N+](=O)[O-])C(=CN2)C(=O)C(F)(F)F

InChI

InChI=1S/C10H5F3N2O3/c11-10(12,13)9(16)7-4-14-8-2-1-5(15(17)18)3-6(7)8/h1-4,14H

InChIKey

PUZBKXUISZMSFP-UHFFFAOYSA-N

Compound name

2,2,2-trifluoro-1-(5-nitro-1H-indol-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 258.02524 Da
Monoisotopic Mass: 3.3
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]+	259.032516	145.7
[M+Na]+	281.014458	155.3
[M-H]-	257.017964	144.9
[M+NH4]+	276.059063	162.6
[M+K]+	296.988398	147.3
[M+H-H2O]+	241.022500	142.2
[M+HCOO]-	303.023441	165.0
[M+CH3COO]-	317.039091	184.5
[M+Na-2H]-	278.999906	153.3
[M]+	258.02469142	141.2
[M]-	258.02578858	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe