CID 57054417

Urea-1,3-dicarboxylate

Structural Information

Molecular Formula

C₃H₄N₂O₅

SMILES

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

InChI

InChI=1S/C3H4N2O5/c6-1(4-2(7)8)5-3(9)10/h(H,7,8)(H,9,10)(H2,4,5,6)

InChIKey

OBMKNHGTYMWONF-UHFFFAOYSA-N

Compound name

carboxycarbamoylcarbamic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 25
Patents: 148.01202 Da
Monoisotopic Mass: 0.0
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]+	149.01930	125.5
[M+Na]+	171.00124	131.5
[M-H]-	147.00474	123.5
[M+NH4]+	166.04584	144.3
[M+K]+	186.97518	132.2
[M+H-H2O]+	131.00928	120.3
[M+HCOO]-	193.01022	148.0
[M+CH3COO]-	207.02587	170.7
[M+Na-2H]-	168.98669	129.6
[M]+	148.01147	122.8
[M]-	148.01257	122.8

Literature stripe

literature stripe

Patent stripe

patents stripe