CID 489536

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

Structural Information

Molecular Formula
C16H18N4OS
SMILES
CC(C)N1C2=CC=CC=C2N(C(=O)C3=CN=C(N=C31)SC)C
InChI
InChI=1S/C16H18N4OS/c1-10(2)20-13-8-6-5-7-12(13)19(3)15(21)11-9-17-16(22-4)18-14(11)20/h5-10H,1-4H3
InChIKey
WVUOOHIEHUDBEE-UHFFFAOYSA-N
Compound name
6-methyl-2-methylsulfanyl-11-propan-2-ylpyrimido[4,5-b][1,5]benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.12012 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.12740 172.3
[M+Na]+ 337.10934 182.0
[M-H]- 313.11284 174.3
[M+NH4]+ 332.15394 184.3
[M+K]+ 353.08328 180.9
[M+H-H2O]+ 297.11738 163.2
[M+HCOO]- 359.11832 181.8
[M+CH3COO]- 373.13397 182.0
[M+Na-2H]- 335.09479 174.3
[M]+ 314.11957 173.9
[M]- 314.12067 173.9
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.