CID 2853835

111535-67-2

Structural Information

Molecular Formula
C16H17N3O6
SMILES
CCOC(=O)C1=C(NC(=O)N(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)C)C
InChI
InChI=1S/C16H17N3O6/c1-4-25-15(21)13-9(2)17-16(22)18(10(3)20)14(13)11-6-5-7-12(8-11)19(23)24/h5-8,14H,4H2,1-3H3,(H,17,22)
InChIKey
UMPJPEONKFXGFT-UHFFFAOYSA-N
Compound name
ethyl 3-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

347.11172 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.118996 176.7
[M+Na]+ 370.100938 182.6
[M-H]- 346.104444 179.8
[M+NH4]+ 365.145543 185.6
[M+K]+ 386.074878 175.6
[M+H-H2O]+ 330.108980 172.5
[M+HCOO]- 392.109921 193.8
[M+CH3COO]- 406.125571 204.9
[M+Na-2H]- 368.086386 178.2
[M]+ 347.11117142 175.5
[M]- 347.11226858 175.5
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

patents stripe