CID 44234804

4-{[2-(1-methyl-1h-imidazol-4-yl)ethyl]carbamoyl}butanoic acid

Structural Information

Molecular Formula

C₁₁H₁₇N₃O₃

SMILES

CN1C=C(N=C1)CCNC(=O)CCCC(=O)O

InChI

InChI=1S/C11H17N3O3/c1-14-7-9(13-8-14)5-6-12-10(15)3-2-4-11(16)17/h7-8H,2-6H2,1H3,(H,12,15)(H,16,17)

InChIKey

XAYAYPQLEGFLIE-UHFFFAOYSA-N

Compound name

5-[2-(1-methylimidazol-4-yl)ethylamino]-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 239.127 Da
Monoisotopic Mass: -0.6
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]+	240.134276	155.3
[M+Na]+	262.116218	161.2
[M-H]-	238.119724	154.7
[M+NH4]+	257.160823	170.9
[M+K]+	278.090158	159.3
[M+H-H2O]+	222.124260	147.4
[M+HCOO]-	284.125201	175.9
[M+CH3COO]-	298.140851	191.7
[M+Na-2H]-	260.101666	156.9
[M]+	239.12645142	156.9
[M]-	239.12754858	156.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe