CID 3885

Beta-lapachone

Structural Information

Molecular Formula

C₁₅H₁₄O₃

SMILES

CC1(CCC2=C(O1)C3=CC=CC=C3C(=O)C2=O)C

InChI

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

InChIKey

QZPQTZZNNJUOLS-UHFFFAOYSA-N

Compound name

2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 488
References: 6124
Patents: 242.0943 Da
Monoisotopic Mass: 2.2
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]+	243.101576	150.2
[M+Na]+	265.083518	160.1
[M-H]-	241.087024	156.7
[M+NH4]+	260.128123	171.0
[M+K]+	281.057458	157.6
[M+H-H2O]+	225.091560	143.9
[M+HCOO]-	287.092501	168.1
[M+CH3COO]-	301.108151	194.5
[M+Na-2H]-	263.068966	157.8
[M]+	242.09375142	150.8
[M]-	242.09484858	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe