CID 4191967

Q218 4-butoxy-1,2-naphthoquinone

Structural Information

Molecular Formula

C₁₄H₁₄O₃

SMILES

CCCCOC1=CC(=O)C(=O)C2=CC=CC=C21

InChI

InChI=1S/C14H14O3/c1-2-3-8-17-13-9-12(15)14(16)11-7-5-4-6-10(11)13/h4-7,9H,2-3,8H2,1H3

InChIKey

SMJAIQXDGOKGBD-UHFFFAOYSA-N

Compound name

4-butoxynaphthalene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 230.0943 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]+	231.101576	148.3
[M+Na]+	253.083518	157.2
[M-H]-	229.087024	153.0
[M+NH4]+	248.128123	167.8
[M+K]+	269.057458	154.0
[M+H-H2O]+	213.091560	142.0
[M+HCOO]-	275.092501	170.7
[M+CH3COO]-	289.108151	192.1
[M+Na-2H]-	251.068966	154.2
[M]+	230.09375142	151.4
[M]-	230.09484858	151.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.