CID 12174987

5-(trifluoromethyl)indan-1-one

Structural Information

Molecular Formula

C₁₀H₇F₃O

SMILES

C1CC(=O)C2=C1C=C(C=C2)C(F)(F)F

InChI

InChI=1S/C10H7F3O/c11-10(12,13)7-2-3-8-6(5-7)1-4-9(8)14/h2-3,5H,1,4H2

InChIKey

AHSXMYSALCGWSP-UHFFFAOYSA-N

Compound name

5-(trifluoromethyl)-2,3-dihydroinden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 108
Patents: 200.0449 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]+	201.05218	136.8
[M+Na]+	223.03412	147.0
[M-H]-	199.03762	138.0
[M+NH4]+	218.07872	159.3
[M+K]+	239.00806	143.4
[M+H-H2O]+	183.04216	129.8
[M+HCOO]-	245.04310	155.9
[M+CH3COO]-	259.05875	183.4
[M+Na-2H]-	221.01957	141.8
[M]+	200.04435	132.7
[M]-	200.04545	132.7

Literature stripe

literature stripe

Patent stripe

patents stripe