CID 181740

3,6,8-trimethylallantoin

Structural Information

Molecular Formula
C7H12N4O3
SMILES
CNC(=O)N(C)C1C(=O)N(C(=O)N1)C
InChI
InChI=1S/C7H12N4O3/c1-8-6(13)10(2)4-5(12)11(3)7(14)9-4/h4H,1-3H3,(H,8,13)(H,9,14)
InChIKey
SUPBSHBVIKDGQN-UHFFFAOYSA-N
Compound name
1,3-dimethyl-1-(1-methyl-2,5-dioxoimidazolidin-4-yl)urea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

8
Patents

200.09094 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.09822 142.4
[M+Na]+ 223.08016 149.7
[M-H]- 199.08366 143.9
[M+NH4]+ 218.12476 160.3
[M+K]+ 239.05410 149.4
[M+H-H2O]+ 183.08820 135.4
[M+HCOO]- 245.08914 164.1
[M+CH3COO]- 259.10479 189.1
[M+Na-2H]- 221.06561 143.7
[M]+ 200.09039 140.8
[M]- 200.09149 140.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.