CID 100001

N-benzoylhistidine

Structural Information

Molecular Formula

C₁₃H₁₃N₃O₃

SMILES

C1=CC=C(C=C1)C(=O)NC(CC2=CN=CN2)C(=O)O

InChI

InChI=1S/C13H13N3O3/c17-12(9-4-2-1-3-5-9)16-11(13(18)19)6-10-7-14-8-15-10/h1-5,7-8,11H,6H2,(H,14,15)(H,16,17)(H,18,19)

InChIKey

AUDPUFBIVWMAED-UHFFFAOYSA-N

Compound name

2-benzamido-3-(1H-imidazol-5-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 42
Patents: 259.0957 Da
Monoisotopic Mass: 1.0
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]+	260.10298	157.5
[M+Na]+	282.08492	162.1
[M-H]-	258.08842	158.8
[M+NH4]+	277.12952	170.7
[M+K]+	298.05886	158.7
[M+H-H2O]+	242.09296	148.9
[M+HCOO]-	304.09390	176.5
[M+CH3COO]-	318.10955	190.8
[M+Na-2H]-	280.07037	159.8
[M]+	259.09515	154.5
[M]-	259.09625	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe