CID 135409162

Nsc662148

Structural Information

Molecular Formula
C15H20N4O5S
SMILES
CCOC(=O)C1=CC(NC2=C(N1)N=C(NC2=O)SC)(C)C(=O)OCC
InChI
InChI=1S/C15H20N4O5S/c1-5-23-12(21)8-7-15(3,13(22)24-6-2)19-9-10(16-8)17-14(25-4)18-11(9)20/h7,19H,5-6H2,1-4H3,(H2,16,17,18,20)
InChIKey
AYSLOAWDYIXEEC-UHFFFAOYSA-N
Compound name
diethyl 6-methyl-2-methylsulfanyl-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

368.11545 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.12273 180.5
[M+Na]+ 391.10467 186.7
[M-H]- 367.10817 177.4
[M+NH4]+ 386.14927 188.5
[M+K]+ 407.07861 187.1
[M+H-H2O]+ 351.11271 171.8
[M+HCOO]- 413.11365 186.1
[M+CH3COO]- 427.12930 208.1
[M+Na-2H]- 389.09012 180.7
[M]+ 368.11490 180.8
[M]- 368.11600 180.8
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.