CID 107619

Trimethylolacetylenediureine

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 152.2
[M+Na]+ 255.06998 158.0
[M+NH4]+ 250.11458 154.9
[M+K]+ 271.04392 160.9
[M-H]- 231.07348 146.2
[M+Na-2H]- 253.05543 148.4
[M]+ 232.08021 150.3
[M]- 232.08131 150.3
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