CID 72732

Alpha-lapachone

Structural Information

Molecular Formula

C₁₅H₁₄O₃

SMILES

CC1(CCC2=C(O1)C(=O)C3=CC=CC=C3C2=O)C

InChI

InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3

InChIKey

PJWHOPKRRBUSDH-UHFFFAOYSA-N

Compound name

2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 50
References: 70
Patents: 242.0943 Da
Monoisotopic Mass: 2.6
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]+	243.10158	152.1
[M+Na]+	265.08352	166.8
[M+NH4]+	260.12812	163.0
[M+K]+	281.05746	157.6
[M-H]-	241.08702	156.8
[M+Na-2H]-	263.06897	158.4
[M]+	242.09375	155.8
[M]-	242.09485	155.8

Literature stripe

literature stripe

Patent stripe

patents stripe