CID 3524388

1-methyl-3-(trifluoroacetyl)-1h-indole

Structural Information

Molecular Formula

C₁₁H₈F₃NO

SMILES

CN1C=C(C2=CC=CC=C21)C(=O)C(F)(F)F

InChI

InChI=1S/C11H8F3NO/c1-15-6-8(10(16)11(12,13)14)7-4-2-3-5-9(7)15/h2-6H,1H3

InChIKey

ICMIXFPYWFUAAL-UHFFFAOYSA-N

Compound name

2,2,2-trifluoro-1-(1-methylindol-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 21
Patents: 227.0558 Da
Monoisotopic Mass: 3.1
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]+	228.063076	143.5
[M+Na]+	250.045018	155.0
[M-H]-	226.048524	143.9
[M+NH4]+	245.089623	163.6
[M+K]+	266.018958	151.1
[M+H-H2O]+	210.053060	135.3
[M+HCOO]-	272.054001	162.8
[M+CH3COO]-	286.069651	189.3
[M+Na-2H]-	248.030466	148.6
[M]+	227.05525142	142.5
[M]-	227.05634858	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe