CID 135449674

5167-18-0

Structural Information

Molecular Formula
C6H6N4O
SMILES
CC1=NC2=C(C(=O)N1)NC=N2
InChI
InChI=1S/C6H6N4O/c1-3-9-5-4(6(11)10-3)7-2-8-5/h2H,1H3,(H2,7,8,9,10,11)
InChIKey
JXLWCABYHOMQHE-UHFFFAOYSA-N
Compound name
2-methyl-1,7-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

182
Patents

150.05415 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.06143 128.1
[M+Na]+ 173.04337 140.7
[M-H]- 149.04687 125.9
[M+NH4]+ 168.08797 145.9
[M+K]+ 189.01731 136.1
[M+H-H2O]+ 133.05141 120.8
[M+HCOO]- 195.05235 147.8
[M+CH3COO]- 209.06800 141.4
[M+Na-2H]- 171.02882 136.7
[M]+ 150.05360 127.8
[M]- 150.05470 127.8
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