CID 54738

Imazapyr

Structural Information

Molecular Formula

C₁₃H₁₅N₃O₃

SMILES

CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C

InChI

InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)

InChIKey

CLQMBPJKHLGMQK-UHFFFAOYSA-N

Compound name

2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 123
References: 30323
Patents: 261.11133 Da
Monoisotopic Mass: 1.2
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]+	262.11861	157.9
[M+Na]+	284.10055	166.5
[M-H]-	260.10405	159.0
[M+NH4]+	279.14515	173.1
[M+K]+	300.07449	163.0
[M+H-H2O]+	244.10859	150.7
[M+HCOO]-	306.10953	174.1
[M+CH3COO]-	320.12518	191.9
[M+Na-2H]-	282.08600	159.0
[M]+	261.11078	157.1
[M]-	261.11188	157.1

Literature stripe

literature stripe

Patent stripe

patents stripe