CID 2761129

396682-90-9

Structural Information

Molecular Formula

C₁₂H₁₁N₃O₃

SMILES

C1=CC2=C(C(=NC=C2)NC(=O)CCC(=O)O)N=C1

InChI

InChI=1S/C12H11N3O3/c16-9(3-4-10(17)18)15-12-11-8(5-7-14-12)2-1-6-13-11/h1-2,5-7H,3-4H2,(H,17,18)(H,14,15,16)

InChIKey

QXLLOFROZJRIHD-UHFFFAOYSA-N

Compound name

4-(1,7-naphthyridin-8-ylamino)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 245.08005 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]+	246.087326	152.3
[M+Na]+	268.069268	159.3
[M-H]-	244.072774	152.7
[M+NH4]+	263.113873	166.6
[M+K]+	284.043208	156.1
[M+H-H2O]+	228.077310	144.2
[M+HCOO]-	290.078251	171.7
[M+CH3COO]-	304.093901	192.4
[M+Na-2H]-	266.054716	159.4
[M]+	245.07950142	152.5
[M]-	245.08059858	152.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.