CID 24883488

N-[3-(2-fluoroethoxy)phenyl]-n'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)OCCF)NC(=O)CCC(=O)NC2=CC3=C(C=C2)C(=O)NC(=O)C3=O

InChI

InChI=1S/C21H18FN3O6/c22-8-9-31-14-3-1-2-12(10-14)23-17(26)6-7-18(27)24-13-4-5-15-16(11-13)19(28)21(30)25-20(15)29/h1-5,10-11H,6-9H2,(H,23,26)(H,24,27)(H,25,29,30)

InChIKey

DQXBKUVWJSZHSI-UHFFFAOYSA-N

Compound name

N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 6
Patents: 427.11795 Da
Monoisotopic Mass: 0.8
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]+	428.12523	195.3
[M+Na]+	450.10717	200.2
[M-H]-	426.11067	198.3
[M+NH4]+	445.15177	202.7
[M+K]+	466.08111	195.8
[M+H-H2O]+	410.11521	184.5
[M+HCOO]-	472.11615	212.1
[M+CH3COO]-	486.13180	230.9
[M+Na-2H]-	448.09262	195.9
[M]+	427.11740	194.5
[M]-	427.11850	194.5

Literature stripe

Patent stripe