CID 72734

Dehydro-alpha-lapachone

Structural Information

Molecular Formula

C₁₅H₁₂O₃

SMILES

CC1(C=CC2=C(O1)C(=O)C3=CC=CC=C3C2=O)C

InChI

InChI=1S/C15H12O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-8H,1-2H3

InChIKey

OWFHAMHRUCUSRM-UHFFFAOYSA-N

Compound name

2,2-dimethylbenzo[g]chromene-5,10-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 9
References: 67
Patents: 240.07864 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]+	241.085916	149.0
[M+Na]+	263.067858	159.9
[M-H]-	239.071364	155.9
[M+NH4]+	258.112463	170.0
[M+K]+	279.041798	157.3
[M+H-H2O]+	223.075900	142.7
[M+HCOO]-	285.076841	168.4
[M+CH3COO]-	299.092491	162.9
[M+Na-2H]-	261.053306	157.6
[M]+	240.07809142	151.1
[M]-	240.07918858	151.1

Literature stripe

literature stripe

Patent stripe

patents stripe