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]+ 348.11900 176.7
[M+Na]+ 370.10094 182.6
[M-H]- 346.10444 179.8
[M+NH4]+ 365.14554 185.6
[M+K]+ 386.07488 175.6
[M+H-H2O]+ 330.10898 172.5
[M+HCOO]- 392.10992 193.8
[M+CH3COO]- 406.12557 204.9
[M+Na-2H]- 368.08639 178.2
[M]+ 347.11117 175.5
[M]- 347.11227 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