CID 2826306

Schembl5563999

Structural Information

Molecular Formula

C₁₂H₁₁N₃O₃

SMILES

CC(=O)N1CC(=O)NC(=CC2=CN=CC=C2)C1=O

InChI

InChI=1S/C12H11N3O3/c1-8(16)15-7-11(17)14-10(12(15)18)5-9-3-2-4-13-6-9/h2-6H,7H2,1H3,(H,14,17)

InChIKey

NJDPZKFXNDIJSY-UHFFFAOYSA-N

Compound name

1-acetyl-3-(pyridin-3-ylmethylidene)piperazine-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 6
Patents: 245.08005 Da
Monoisotopic Mass: -0.3
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	155.2
[M+Na]+	268.069268	162.9
[M-H]-	244.072774	156.4
[M+NH4]+	263.113873	167.5
[M+K]+	284.043208	158.3
[M+H-H2O]+	228.077310	146.3
[M+HCOO]-	290.078251	170.8
[M+CH3COO]-	304.093901	188.9
[M+Na-2H]-	266.054716	157.6
[M]+	245.07950142	150.9
[M]-	245.08059858	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe