CID 135409161

Nsc662146

Structural Information

Molecular Formula
C15H20N4O6
SMILES
CCOC(=O)C1=CC(NC2=C(N1)N=C(NC2=O)OC)(C)C(=O)OCC
InChI
InChI=1S/C15H20N4O6/c1-5-24-12(21)8-7-15(3,13(22)25-6-2)19-9-10(16-8)17-14(23-4)18-11(9)20/h7,19H,5-6H2,1-4H3,(H2,16,17,18,20)
InChIKey
QHRNOGTYRKVLBW-UHFFFAOYSA-N
Compound name
diethyl 2-methoxy-6-methyl-4-oxo-5,9-dihydro-3H-pyrimido[4,5-b][1,4]diazepine-6,8-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.13828 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.14556 177.1
[M+Na]+ 375.12750 184.2
[M-H]- 351.13100 174.7
[M+NH4]+ 370.17210 185.4
[M+K]+ 391.10144 185.9
[M+H-H2O]+ 335.13554 167.7
[M+HCOO]- 397.13648 188.0
[M+CH3COO]- 411.15213 206.9
[M+Na-2H]- 373.11295 179.6
[M]+ 352.13773 177.0
[M]- 352.13883 177.0
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.