CID 9576951

Isoniazid alpha-ketoglutaric acid

Structural Information

Molecular Formula

C₁₁H₁₁N₃O₅

SMILES

C1=CN=CC=C1C(=O)N/N=C(\CCC(=O)O)/C(=O)O

InChI

InChI=1S/C11H11N3O5/c15-9(16)2-1-8(11(18)19)13-14-10(17)7-3-5-12-6-4-7/h3-6H,1-2H2,(H,14,17)(H,15,16)(H,18,19)/b13-8+

InChIKey

CCBSJXHUMYNUKH-MDWZMJQESA-N

Compound name

(2E)-2-(pyridine-4-carbonylhydrazinylidene)pentanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 265.0699 Da
Monoisotopic Mass: 0.0
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]+	266.077176	156.1
[M+Na]+	288.059118	160.2
[M-H]-	264.062624	156.7
[M+NH4]+	283.103723	169.0
[M+K]+	304.033058	159.3
[M+H-H2O]+	248.067160	148.1
[M+HCOO]-	310.068101	177.2
[M+CH3COO]-	324.083751	197.0
[M+Na-2H]-	286.044566	158.9
[M]+	265.06935142	155.4
[M]-	265.07044858	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe