CID 99595

37464-90-7

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

COC1=C2CCC(=O)CC2=C(C=C1)OC

InChI

InChI=1S/C12H14O3/c1-14-11-5-6-12(15-2)10-7-8(13)3-4-9(10)11/h5-6H,3-4,7H2,1-2H3

InChIKey

KZNQBPNFLGQMQR-UHFFFAOYSA-N

Compound name

5,8-dimethoxy-3,4-dihydro-1H-naphthalen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 206.0943 Da
Monoisotopic Mass: 1.5
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]+	207.101576	141.8
[M+Na]+	229.083518	150.2
[M-H]-	205.087024	146.5
[M+NH4]+	224.128123	162.3
[M+K]+	245.057458	148.4
[M+H-H2O]+	189.091560	135.9
[M+HCOO]-	251.092501	163.2
[M+CH3COO]-	265.108151	187.2
[M+Na-2H]-	227.068966	147.7
[M]+	206.09375142	143.5
[M]-	206.09484858	143.5

Literature stripe

literature stripe

Patent stripe

patents stripe