CID 260666

1489-01-6

Structural Information

Molecular Formula
C8H8N4O
SMILES
CC1=CC(=O)NC2=CN=CN=C2N1
InChI
InChI=1S/C8H8N4O/c1-5-2-7(13)12-6-3-9-4-10-8(6)11-5/h2-4H,1H3,(H,12,13)(H,9,10,11)
InChIKey
FAIQLOANDWESRB-UHFFFAOYSA-N
Compound name
8-methyl-5,9-dihydropyrimido[4,5-b][1,4]diazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

176.06981 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.07709 136.0
[M+Na]+ 199.05903 144.7
[M-H]- 175.06253 134.4
[M+NH4]+ 194.10363 149.8
[M+K]+ 215.03297 144.3
[M+H-H2O]+ 159.06707 127.0
[M+HCOO]- 221.06801 151.1
[M+CH3COO]- 235.08366 146.9
[M+Na-2H]- 197.04448 144.1
[M]+ 176.06926 130.1
[M]- 176.07036 130.1
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.