CID 222693

66840-33-3

Structural Information

Molecular Formula
C7H8N4O
SMILES
CC1=NC=C2CNC(=O)NC2=N1
InChI
InChI=1S/C7H8N4O/c1-4-8-2-5-3-9-7(12)11-6(5)10-4/h2H,3H2,1H3,(H2,8,9,10,11,12)
InChIKey
UZFBYCNIWJKOFW-UHFFFAOYSA-N
Compound name
7-methyl-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

9
Patents

164.06981 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.077086 136.4
[M+Na]+ 187.059028 145.6
[M-H]- 163.062534 132.8
[M+NH4]+ 182.103633 151.4
[M+K]+ 203.032968 141.0
[M+H-H2O]+ 147.067070 128.4
[M+HCOO]- 209.068011 150.6
[M+CH3COO]- 223.083661 147.3
[M+Na-2H]- 185.044476 144.3
[M]+ 164.06926142 131.4
[M]- 164.07035858 131.4
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

patents stripe