CID 1233

Ibotenic acid

Structural Information

Molecular Formula

C₅H₆N₂O₄

SMILES

C1=C(ONC1=O)C(C(=O)O)N

InChI

InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)

InChIKey

IRJCBFDCFXCWGO-UHFFFAOYSA-N

Compound name

2-amino-2-(3-oxo-1,2-oxazol-5-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 2432
References: 3204
Patents: 158.03276 Da
Monoisotopic Mass: -3.9
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]+	159.04004	128.5
[M+Na]+	181.02198	136.4
[M-H]-	157.02548	128.9
[M+NH4]+	176.06658	146.3
[M+K]+	196.99592	136.0
[M+H-H2O]+	141.03002	122.6
[M+HCOO]-	203.03096	149.4
[M+CH3COO]-	217.04661	170.8
[M+Na-2H]-	179.00743	132.4
[M]+	158.03221	126.6
[M]-	158.03331	126.6

Literature stripe

literature stripe

Patent stripe

patents stripe