CID 488275

Chembl48078

Structural Information

Molecular Formula
C16H17N3O6
SMILES
CCC1=C(N(C(=O)NC1=O)COCC)C(=O)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H17N3O6/c1-3-12-13(18(9-25-4-2)16(22)17-15(12)21)14(20)10-6-5-7-11(8-10)19(23)24/h5-8H,3-4,9H2,1-2H3,(H,17,21,22)
InChIKey
WXUVDKRRLWENDE-UHFFFAOYSA-N
Compound name
1-(ethoxymethyl)-5-ethyl-6-(3-nitrobenzoyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.11172 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.11900 176.2
[M+Na]+ 370.10094 183.9
[M-H]- 346.10444 179.8
[M+NH4]+ 365.14554 185.1
[M+K]+ 386.07488 175.9
[M+H-H2O]+ 330.10898 171.3
[M+HCOO]- 392.10992 196.8
[M+CH3COO]- 406.12557 204.8
[M+Na-2H]- 368.08639 180.3
[M]+ 347.11117 178.3
[M]- 347.11227 178.3
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.