CID 203

Allantoic acid

Structural Information

Molecular Formula

C₄H₈N₄O₄

SMILES

C(C(=O)O)(NC(=O)N)NC(=O)N

InChI

InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)

InChIKey

NUCLJNSWZCHRKL-UHFFFAOYSA-N

Compound name

2,2-bis(carbamoylamino)acetic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 77
References: 616
Patents: 176.05455 Da
Monoisotopic Mass: -2.6
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]+	177.06183	134.4
[M+Na]+	199.04377	138.3
[M-H]-	175.04727	132.6
[M+NH4]+	194.08837	151.2
[M+K]+	215.01771	139.4
[M+H-H2O]+	159.05181	127.8
[M+HCOO]-	221.05275	157.5
[M+CH3COO]-	235.06840	186.3
[M+Na-2H]-	197.02922	135.5
[M]+	176.05400	128.4
[M]-	176.05510	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe