CID 82717

1,3,4,6-tetraacetyltetrahydroimidazo[4,5-d]imidazole-2,5(1h,3h)-dione

Structural Information

Molecular Formula
C12H14N4O6
SMILES
CC(=O)N1C2C(N(C1=O)C(=O)C)N(C(=O)N2C(=O)C)C(=O)C
InChI
InChI=1S/C12H14N4O6/c1-5(17)13-9-10(15(7(3)19)11(13)21)16(8(4)20)12(22)14(9)6(2)18/h9-10H,1-4H3
InChIKey
KIHGYZTVBURVBA-UHFFFAOYSA-N
Compound name
1,3,4,6-tetraacetyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

266
Patents

310.09134 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.09862 165.0
[M+Na]+ 333.08056 174.6
[M-H]- 309.08406 165.7
[M+NH4]+ 328.12516 179.4
[M+K]+ 349.05450 173.9
[M+H-H2O]+ 293.08860 159.6
[M+HCOO]- 355.08954 178.7
[M+CH3COO]- 369.10519 206.7
[M+Na-2H]- 331.06601 159.3
[M]+ 310.09079 168.2
[M]- 310.09189 168.2
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