CID 85523

6-methyl-5-nitrouracil

Structural Information

Molecular Formula
C5H5N3O4
SMILES
CC1=C(C(=O)NC(=O)N1)[N+](=O)[O-]
InChI
InChI=1S/C5H5N3O4/c1-2-3(8(11)12)4(9)7-5(10)6-2/h1H3,(H2,6,7,9,10)
InChIKey
LIVYMRJSNFHYEN-UHFFFAOYSA-N
Compound name
6-methyl-5-nitro-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

123
Patents

171.028 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.03528 127.3
[M+Na]+ 194.01722 137.5
[M-H]- 170.02072 127.0
[M+NH4]+ 189.06182 143.3
[M+K]+ 209.99116 130.4
[M+H-H2O]+ 154.02526 125.8
[M+HCOO]- 216.02620 149.6
[M+CH3COO]- 230.04185 166.2
[M+Na-2H]- 192.00267 136.2
[M]+ 171.02745 124.3
[M]- 171.02855 124.3
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