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

5
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

literature stripe

Patent stripe

patents stripe