CID 378831

Nsc662149

Structural Information

Molecular Formula
C16H22N4O5S
SMILES
CCOC(=O)C1=CC(NC2=C(N1)N=C(N(C2=O)C)SC)(C)C(=O)OCC
InChI
InChI=1S/C16H22N4O5S/c1-6-24-13(22)9-8-16(3,14(23)25-7-2)19-10-11(17-9)18-15(26-5)20(4)12(10)21/h8,17,19H,6-7H2,1-5H3
InChIKey
NIRMQALSODEPFC-UHFFFAOYSA-N
Compound name
diethyl 3,6-dimethyl-2-methylsulfanyl-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

382.1311 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.13838 183.2
[M+Na]+ 405.12032 190.2
[M-H]- 381.12382 181.7
[M+NH4]+ 400.16492 191.6
[M+K]+ 421.09426 191.3
[M+H-H2O]+ 365.12836 174.4
[M+HCOO]- 427.12930 190.0
[M+CH3COO]- 441.14495 214.1
[M+Na-2H]- 403.10577 182.9
[M]+ 382.13055 186.0
[M]- 382.13165 186.0
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.