CID 58575

Bemarinone

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₃

SMILES

CC1=C2C(=NC(=O)N1)C=CC(=C2OC)OC

InChI

InChI=1S/C11H12N2O3/c1-6-9-7(13-11(14)12-6)4-5-8(15-2)10(9)16-3/h4-5H,1-3H3,(H,12,13,14)

InChIKey

WVNXGAOAWSQPAL-UHFFFAOYSA-N

Compound name

5,6-dimethoxy-4-methyl-3H-quinazolin-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 137
Patents: 220.0848 Da
Monoisotopic Mass: 0.4
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]+	221.092076	145.9
[M+Na]+	243.074018	157.3
[M-H]-	219.077524	147.4
[M+NH4]+	238.118623	162.8
[M+K]+	259.047958	153.9
[M+H-H2O]+	203.082060	138.6
[M+HCOO]-	265.083001	166.2
[M+CH3COO]-	279.098651	187.8
[M+Na-2H]-	241.059466	152.9
[M]+	220.08425142	149.6
[M]-	220.08534858	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe