CID 489535

5h-pyrimido[4,5-b][1,5]benzodiazepin-5-one, 11-ethyl-6,11-dihydro-6-methyl-2-(methylthio)-

Structural Information

Molecular Formula
C15H16N4OS
SMILES
CCN1C2=CC=CC=C2N(C(=O)C3=CN=C(N=C31)SC)C
InChI
InChI=1S/C15H16N4OS/c1-4-19-12-8-6-5-7-11(12)18(2)14(20)10-9-16-15(21-3)17-13(10)19/h5-9H,4H2,1-3H3
InChIKey
VRTSFEBPJLCOCD-UHFFFAOYSA-N
Compound name
11-ethyl-6-methyl-2-methylsulfanylpyrimido[4,5-b][1,5]benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.1045 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.11178 169.3
[M+Na]+ 323.09372 179.7
[M-H]- 299.09722 171.3
[M+NH4]+ 318.13832 181.8
[M+K]+ 339.06766 178.2
[M+H-H2O]+ 283.10176 160.1
[M+HCOO]- 345.10270 180.0
[M+CH3COO]- 359.11835 179.4
[M+Na-2H]- 321.07917 172.5
[M]+ 300.10395 171.0
[M]- 300.10505 171.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.