CID 4198

Mimosamycin

Structural Information

Molecular Formula

C₁₂H₁₁NO₄

SMILES

CC1=C(C(=O)C2=CN(C(=O)C=C2C1=O)C)OC

InChI

InChI=1S/C12H11NO4/c1-6-10(15)7-4-9(14)13(2)5-8(7)11(16)12(6)17-3/h4-5H,1-3H3

InChIKey

BXQZTMMXFKFJIY-UHFFFAOYSA-N

Compound name

7-methoxy-2,6-dimethylisoquinoline-3,5,8-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 60
Patents: 233.0688 Da
Monoisotopic Mass: -0.1
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]+	234.076076	144.4
[M+Na]+	256.058018	157.0
[M-H]-	232.061524	149.1
[M+NH4]+	251.102623	163.2
[M+K]+	272.031958	154.3
[M+H-H2O]+	216.066060	138.1
[M+HCOO]-	278.067001	166.4
[M+CH3COO]-	292.082651	194.0
[M+Na-2H]-	254.043466	149.4
[M]+	233.06825142	149.3
[M]-	233.06934858	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe