CID 55265304

151697-01-7

Structural Information

Molecular Formula

C₁₁H₁₁FO

SMILES

CC1(CC2=C(C1=O)C=CC(=C2)F)C

InChI

InChI=1S/C11H11FO/c1-11(2)6-7-5-8(12)3-4-9(7)10(11)13/h3-5H,6H2,1-2H3

InChIKey

YLZKDXQYVAKNNL-UHFFFAOYSA-N

Compound name

5-fluoro-2,2-dimethyl-3H-inden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 178.07939 Da
Monoisotopic Mass: 2.7
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]+	179.086666	133.6
[M+Na]+	201.068608	144.8
[M-H]-	177.072114	137.9
[M+NH4]+	196.113213	159.4
[M+K]+	217.042548	141.4
[M+H-H2O]+	161.076650	128.7
[M+HCOO]-	223.077591	156.2
[M+CH3COO]-	237.093241	181.9
[M+Na-2H]-	199.054056	139.2
[M]+	178.07884142	133.5
[M]-	178.07993858	133.5

Literature stripe

literature stripe

Patent stripe

patents stripe