CID 97448

Deoxylapachol

Structural Information

Molecular Formula

C₁₅H₁₄O₂

SMILES

CC(=CCC1=CC(=O)C2=CC=CC=C2C1=O)C

InChI

InChI=1S/C15H14O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9H,8H2,1-2H3

InChIKey

OSDFYZPKJKRCRR-UHFFFAOYSA-N

Compound name

2-(3-methylbut-2-enyl)naphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 48
Patents: 226.09938 Da
Monoisotopic Mass: 3.8
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]+	227.106656	148.3
[M+Na]+	249.088598	157.0
[M-H]-	225.092104	153.1
[M+NH4]+	244.133203	168.0
[M+K]+	265.062538	152.9
[M+H-H2O]+	209.096640	142.4
[M+HCOO]-	271.097581	169.4
[M+CH3COO]-	285.113231	192.4
[M+Na-2H]-	247.074046	152.5
[M]+	226.09883142	149.0
[M]-	226.09992858	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe