CID 135426867

10030-78-1

Structural Information

Molecular Formula
C6H7N5O
SMILES
CNC1=NC2=C(C(=O)N1)NC=N2
InChI
InChI=1S/C6H7N5O/c1-7-6-10-4-3(5(12)11-6)8-2-9-4/h2H,1H3,(H3,7,8,9,10,11,12)
InChIKey
SGSSKEDGVONRGC-UHFFFAOYSA-N
Compound name
2-(methylamino)-1,7-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

315
References

25655
Patents

165.06506 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.07234 131.3
[M+Na]+ 188.05428 142.9
[M-H]- 164.05778 129.2
[M+NH4]+ 183.09888 148.1
[M+K]+ 204.02822 138.3
[M+H-H2O]+ 148.06232 123.6
[M+HCOO]- 210.06326 152.1
[M+CH3COO]- 224.07891 144.1
[M+Na-2H]- 186.03973 140.6
[M]+ 165.06451 130.3
[M]- 165.06561 130.3
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