CID 2794050

110448-29-8

Structural Information

Molecular Formula
C14H15N3O5
SMILES
CCOC(=O)C1=C(NC(=O)NC1C2=CC(=CC=C2)[N+](=O)[O-])C
InChI
InChI=1S/C14H15N3O5/c1-3-22-13(18)11-8(2)15-14(19)16-12(11)9-5-4-6-10(7-9)17(20)21/h4-7,12H,3H2,1-2H3,(H2,15,16,19)
InChIKey
PPBNQKLDXXHPMH-UHFFFAOYSA-N
Compound name
ethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

26
Patents

305.10117 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.108446 167.2
[M+Na]+ 328.090388 172.8
[M-H]- 304.093894 168.7
[M+NH4]+ 323.134993 177.0
[M+K]+ 344.064328 164.6
[M+H-H2O]+ 288.098430 163.2
[M+HCOO]- 350.099371 184.0
[M+CH3COO]- 364.115021 193.6
[M+Na-2H]- 326.075836 170.6
[M]+ 305.10062142 163.0
[M]- 305.10171858 163.0
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