CID 254618

19068-59-8

Structural Information

Molecular Formula
C6H5N3O3
SMILES
C1C2=C(C(=O)N1)NC(=O)NC2=O
InChI
InChI=1S/C6H5N3O3/c10-4-2-1-7-5(11)3(2)8-6(12)9-4/h1H2,(H,7,11)(H2,8,9,10,12)
InChIKey
YMLWGXUEWDHDTO-UHFFFAOYSA-N
Compound name
5,6-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4,7-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

167.0331 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.04038 130.9
[M+Na]+ 190.02232 142.1
[M-H]- 166.02582 128.4
[M+NH4]+ 185.06692 148.4
[M+K]+ 205.99626 137.2
[M+H-H2O]+ 150.03036 124.7
[M+HCOO]- 212.03130 148.2
[M+CH3COO]- 226.04695 168.3
[M+Na-2H]- 188.00777 136.4
[M]+ 167.03255 127.2
[M]- 167.03365 127.2
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