CID 36620

5-methoxy-1-tetralone

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

COC1=CC=CC2=C1CCCC2=O

InChI

InChI=1S/C11H12O2/c1-13-11-7-3-4-8-9(11)5-2-6-10(8)12/h3-4,7H,2,5-6H2,1H3

InChIKey

BRCPWISABURVIH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 900
Patents: 176.08372 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]+	177.090996	134.4
[M+Na]+	199.072938	142.4
[M-H]-	175.076444	139.0
[M+NH4]+	194.117543	155.9
[M+K]+	215.046878	140.2
[M+H-H2O]+	159.080980	128.7
[M+HCOO]-	221.081921	156.0
[M+CH3COO]-	235.097571	180.9
[M+Na-2H]-	197.058386	141.6
[M]+	176.08317142	133.9
[M]-	176.08426858	133.9

Literature stripe

literature stripe

Patent stripe

patents stripe