CID 179341

Ataquimast

Structural Information

Molecular Formula

C₁₁H₁₃N₃O

SMILES

CCN1C2=CC=CC=C2N=C(C1=O)NC

InChI

InChI=1S/C11H13N3O/c1-3-14-9-7-5-4-6-8(9)13-10(12-2)11(14)15/h4-7H,3H2,1-2H3,(H,12,13)

InChIKey

ZQAGGAUAOFYNIB-UHFFFAOYSA-N

Compound name

1-ethyl-3-(methylamino)quinoxalin-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 41
Patents: 203.10587 Da
Monoisotopic Mass: 1.1
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]+	204.113146	143.3
[M+Na]+	226.095088	153.6
[M-H]-	202.098594	145.8
[M+NH4]+	221.139693	161.1
[M+K]+	242.069028	149.8
[M+H-H2O]+	186.103130	135.5
[M+HCOO]-	248.104071	165.8
[M+CH3COO]-	262.119721	189.7
[M+Na-2H]-	224.080536	152.0
[M]+	203.10532142	144.9
[M]-	203.10641858	144.9

Literature stripe

literature stripe

Patent stripe

patents stripe