CID 67126

Parabanic acid

Structural Information

Molecular Formula
C3H2N2O3
SMILES
C1(=O)C(=O)NC(=O)N1
InChI
InChI=1S/C3H2N2O3/c6-1-2(7)5-3(8)4-1/h(H2,4,5,6,7,8)
InChIKey
ZFLIKDUSUDBGCD-UHFFFAOYSA-N
Compound name
imidazolidine-2,4,5-trione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

34
References

3592
Patents

114.00654 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.013816 117.9
[M+Na]+ 136.995758 127.4
[M-H]- 112.999264 116.6
[M+NH4]+ 132.040363 138.2
[M+K]+ 152.969698 125.3
[M+H-H2O]+ 97.003800 112.4
[M+HCOO]- 159.004741 137.7
[M+CH3COO]- 173.020391 160.0
[M+Na-2H]- 134.981206 122.4
[M]+ 114.00599142 113.6
[M]- 114.00708858 113.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe