CID 81357

5-methyl-1-tetralone

Structural Information

Molecular Formula

C₁₁H₁₂O

SMILES

CC1=C2CCCC(=O)C2=CC=C1

InChI

InChI=1S/C11H12O/c1-8-4-2-6-10-9(8)5-3-7-11(10)12/h2,4,6H,3,5,7H2,1H3

InChIKey

ZYBCYRGGMARDQI-UHFFFAOYSA-N

Compound name

5-methyl-3,4-dihydro-2H-naphthalen-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 182
Patents: 160.08882 Da
Monoisotopic Mass: 2.4
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]+	161.09610	131.0
[M+Na]+	183.07804	139.2
[M-H]-	159.08154	135.6
[M+NH4]+	178.12264	153.2
[M+K]+	199.05198	136.4
[M+H-H2O]+	143.08608	125.6
[M+HCOO]-	205.08702	152.4
[M+CH3COO]-	219.10267	178.9
[M+Na-2H]-	181.06349	138.2
[M]+	160.08827	129.0
[M]-	160.08937	129.0

Literature stripe

literature stripe

Patent stripe

patents stripe