CID 378829

Nsc662147

Structural Information

Molecular Formula
C16H22N4O6
SMILES
CCOC(=O)C1=CC(NC2=C(N1)N=C(N(C2=O)C)OC)(C)C(=O)OCC
InChI
InChI=1S/C16H22N4O6/c1-6-25-13(22)9-8-16(3,14(23)26-7-2)19-10-11(17-9)18-15(24-5)20(4)12(10)21/h8,17,19H,6-7H2,1-5H3
InChIKey
JPPFYLGPGPSPKH-UHFFFAOYSA-N
Compound name
diethyl 2-methoxy-3,6-dimethyl-4-oxo-5,9-dihydropyrimido[4,5-b][1,4]diazepine-6,8-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.15393 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.16121 179.8
[M+Na]+ 389.14315 187.7
[M-H]- 365.14665 178.8
[M+NH4]+ 384.18775 188.5
[M+K]+ 405.11709 190.0
[M+H-H2O]+ 349.15119 170.4
[M+HCOO]- 411.15213 191.7
[M+CH3COO]- 425.16778 212.9
[M+Na-2H]- 387.12860 181.7
[M]+ 366.15338 182.1
[M]- 366.15448 182.1
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.