CID 135409163

Nsc662150

Structural Information

Molecular Formula
C14H19N5O5
SMILES
CCOC(=O)C1=CC(NC2=C(N1)N=C(NC2=O)N)(C)C(=O)OCC
InChI
InChI=1S/C14H19N5O5/c1-4-23-11(21)7-6-14(3,12(22)24-5-2)19-8-9(16-7)17-13(15)18-10(8)20/h6,19H,4-5H2,1-3H3,(H4,15,16,17,18,20)
InChIKey
VXNZPAGSGBYICC-UHFFFAOYSA-N
Compound name
diethyl 2-amino-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

337.1386 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.14588 176.3
[M+Na]+ 360.12782 183.3
[M-H]- 336.13132 173.7
[M+NH4]+ 355.17242 184.8
[M+K]+ 376.10176 184.6
[M+H-H2O]+ 320.13586 166.7
[M+HCOO]- 382.13680 187.7
[M+CH3COO]- 396.15245 206.7
[M+Na-2H]- 358.11327 178.6
[M]+ 337.13805 173.0
[M]- 337.13915 173.0
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.