CID 96370

1,3-dimethyl-5-nitropyrimidine-2,4(1h,3h)-dione

Structural Information

Molecular Formula
C6H7N3O4
SMILES
CN1C=C(C(=O)N(C1=O)C)[N+](=O)[O-]
InChI
InChI=1S/C6H7N3O4/c1-7-3-4(9(12)13)5(10)8(2)6(7)11/h3H,1-2H3
InChIKey
SDLBIQNBDPOOPJ-UHFFFAOYSA-N
Compound name
1,3-dimethyl-5-nitropyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

185.04366 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.050936 130.7
[M+Na]+ 208.032878 142.2
[M-H]- 184.036384 133.4
[M+NH4]+ 203.077483 147.9
[M+K]+ 224.006818 136.7
[M+H-H2O]+ 168.040920 128.8
[M+HCOO]- 230.041861 155.6
[M+CH3COO]- 244.057511 175.8
[M+Na-2H]- 206.018326 139.4
[M]+ 185.04311142 132.2
[M]- 185.04420858 132.2
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