CID 5316902

4,7-dimethyltetral-1-one

Structural Information

Molecular Formula

C₁₂H₁₄O

SMILES

CC1CCC(=O)C2=C1C=CC(=C2)C

InChI

InChI=1S/C12H14O/c1-8-3-5-10-9(2)4-6-12(13)11(10)7-8/h3,5,7,9H,4,6H2,1-2H3

InChIKey

SQESYXTWWGWCFK-UHFFFAOYSA-N

Compound name

4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 174.10446 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]+	175.11174	136.3
[M+Na]+	197.09368	150.7
[M+NH4]+	192.13828	146.6
[M+K]+	213.06762	142.8
[M-H]-	173.09718	140.0
[M+Na-2H]-	195.07913	143.1
[M]+	174.10391	139.5
[M]-	174.10501	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe