CID 204

Allantoin

Structural Information

Molecular Formula

C₄H₆N₄O₃

SMILES

C1(C(=O)NC(=O)N1)NC(=O)N

InChI

InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)

InChIKey

POJWUDADGALRAB-UHFFFAOYSA-N

Compound name

(2,5-dioxoimidazolidin-4-yl)urea

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 1177
References: 105178
Patents: 158.04399 Da
Monoisotopic Mass: -2.2
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]+	159.05127	130.1
[M+Na]+	181.03321	137.1
[M-H]-	157.03671	128.3
[M+NH4]+	176.07781	147.6
[M+K]+	197.00715	134.9
[M+H-H2O]+	141.04125	123.5
[M+HCOO]-	203.04219	150.1
[M+CH3COO]-	217.05784	173.2
[M+Na-2H]-	179.01866	132.7
[M]+	158.04344	122.9
[M]-	158.04454	122.9

Literature stripe

literature stripe

Patent stripe

patents stripe