CID 4076431

6,8-difluoro-2-tetralone

Structural Information

Molecular Formula

C₁₀H₈F₂O

SMILES

C1CC2=C(CC1=O)C(=CC(=C2)F)F

InChI

InChI=1S/C10H8F2O/c11-7-3-6-1-2-8(13)5-9(6)10(12)4-7/h3-4H,1-2,5H2

InChIKey

JDIYLARKCSUHBH-UHFFFAOYSA-N

Compound name

6,8-difluoro-3,4-dihydro-1H-naphthalen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 90
Patents: 182.05432 Da
Monoisotopic Mass: 1.8
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]+	183.06160	132.2
[M+Na]+	205.04354	141.8
[M-H]-	181.04704	134.5
[M+NH4]+	200.08814	153.7
[M+K]+	221.01748	138.3
[M+H-H2O]+	165.05158	125.1
[M+HCOO]-	227.05252	151.8
[M+CH3COO]-	241.06817	182.5
[M+Na-2H]-	203.02899	137.9
[M]+	182.05377	128.0
[M]-	182.05487	128.0

Literature stripe

literature stripe

Patent stripe

patents stripe