CID 23422301

2287282-65-7

Structural Information

Molecular Formula
C6H6N4O
SMILES
CN1C=NC2=C1NC(=O)N=C2
InChI
InChI=1S/C6H6N4O/c1-10-3-8-4-2-7-6(11)9-5(4)10/h2-3H,1H3,(H,7,9,11)
InChIKey
KAFRGVQIHRFFBB-UHFFFAOYSA-N
Compound name
9-methyl-3H-purin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

150.05415 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.061426 127.2
[M+Na]+ 173.043368 140.2
[M-H]- 149.046874 126.4
[M+NH4]+ 168.087973 145.8
[M+K]+ 189.017308 136.5
[M+H-H2O]+ 133.051410 119.7
[M+HCOO]- 195.052351 148.4
[M+CH3COO]- 209.068001 141.3
[M+Na-2H]- 171.028816 136.3
[M]+ 150.05360142 128.8
[M]- 150.05469858 128.8
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