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: 72
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	150.2
[M+Na]+	265.08352	160.1
[M-H]-	241.08702	156.7
[M+NH4]+	260.12812	171.0
[M+K]+	281.05746	157.6
[M+H-H2O]+	225.09156	143.9
[M+HCOO]-	287.09250	168.1
[M+CH3COO]-	301.10815	194.5
[M+Na-2H]-	263.06897	157.8
[M]+	242.09375	150.8
[M]-	242.09485	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe