CID 3067954

4-benzoyloxy-5-nitro-4,5-dihydrothymine

Structural Information

Molecular Formula
C12H11N3O6
SMILES
CC1(C(NC(=O)NC1=O)OC(=O)C2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H11N3O6/c1-12(15(19)20)9(17)13-11(18)14-10(12)21-8(16)7-5-3-2-4-6-7/h2-6,10H,1H3,(H2,13,14,17,18)
InChIKey
KFYWSDFWOFKPLT-UHFFFAOYSA-N
Compound name
(5-methyl-5-nitro-2,6-dioxo-1,3-diazinan-4-yl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.0648 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.07208 160.1
[M+Na]+ 316.05402 165.7
[M-H]- 292.05752 161.6
[M+NH4]+ 311.09862 171.8
[M+K]+ 332.02796 158.7
[M+H-H2O]+ 276.06206 157.1
[M+HCOO]- 338.06300 176.6
[M+CH3COO]- 352.07865 187.6
[M+Na-2H]- 314.03947 165.9
[M]+ 293.06425 154.6
[M]- 293.06535 154.6
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

No patent data available for this compound.