CID 107619

Dtxsid80884123

Structural Information

Molecular Formula
C7H12N4O5
SMILES
C(N1C2C(N(C(=O)N2)CO)N(C1=O)CO)O
InChI
InChI=1S/C7H12N4O5/c12-1-9-4-5(11(3-14)7(9)16)10(2-13)6(15)8-4/h4-5,12-14H,1-3H2,(H,8,15)
InChIKey
IQAIFQCNPCBECX-UHFFFAOYSA-N
Compound name
3,4,6-tris(hydroxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

232.08076 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.08804 151.4
[M+Na]+ 255.06998 160.3
[M-H]- 231.07348 146.2
[M+NH4]+ 250.11458 166.1
[M+K]+ 271.04392 157.1
[M+H-H2O]+ 215.07802 145.3
[M+HCOO]- 277.07896 163.5
[M+CH3COO]- 291.09461 181.3
[M+Na-2H]- 253.05543 150.2
[M]+ 232.08021 149.0
[M]- 232.08131 149.0
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

patents stripe