CID 750369

5-nitro-1,3,6-trimethyluracil

Structural Information

Molecular Formula
C7H9N3O4
SMILES
CC1=C(C(=O)N(C(=O)N1C)C)[N+](=O)[O-]
InChI
InChI=1S/C7H9N3O4/c1-4-5(10(13)14)6(11)9(3)7(12)8(4)2/h1-3H3
InChIKey
OSTDULKDQDIIKB-UHFFFAOYSA-N
Compound name
1,3,6-trimethyl-5-nitropyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

199.05931 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.06659 134.8
[M+Na]+ 222.04853 146.9
[M-H]- 198.05203 137.8
[M+NH4]+ 217.09313 151.8
[M+K]+ 238.02247 141.2
[M+H-H2O]+ 182.05657 133.1
[M+HCOO]- 244.05751 159.4
[M+CH3COO]- 258.07316 180.1
[M+Na-2H]- 220.03398 142.4
[M]+ 199.05876 137.1
[M]- 199.05986 137.1
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