CID 10195

5-nitrobarbituric acid

Structural Information

Molecular Formula
C4H3N3O5
SMILES
C1(C(=O)NC(=O)NC1=O)[N+](=O)[O-]
InChI
InChI=1S/C4H3N3O5/c8-2-1(7(11)12)3(9)6-4(10)5-2/h1H,(H2,5,6,8,9,10)
InChIKey
ABICJYZKIYUWEE-UHFFFAOYSA-N
Compound name
5-nitro-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

174
Patents

173.00726 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.01454 128.5
[M+Na]+ 195.99648 136.3
[M-H]- 171.99998 127.3
[M+NH4]+ 191.04108 143.9
[M+K]+ 211.97042 130.1
[M+H-H2O]+ 156.00452 127.2
[M+HCOO]- 218.00546 147.2
[M+CH3COO]- 232.02111 165.4
[M+Na-2H]- 193.98193 135.3
[M]+ 173.00671 121.7
[M]- 173.00781 121.7
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