CID 135418794

1445-15-4

Structural Information

Molecular Formula
C7H9N5O
SMILES
CN(C)C1=NC2=C(C(=O)N1)NC=N2
InChI
InChI=1S/C7H9N5O/c1-12(2)7-10-5-4(6(13)11-7)8-3-9-5/h3H,1-2H3,(H2,8,9,10,11,13)
InChIKey
XMSMHKMPBNTBOD-UHFFFAOYSA-N
Compound name
2-(dimethylamino)-1,7-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

19660
Patents

179.0807 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.087976 135.7
[M+Na]+ 202.069918 147.0
[M-H]- 178.073424 134.9
[M+NH4]+ 197.114523 152.6
[M+K]+ 218.043858 143.5
[M+H-H2O]+ 162.077960 127.7
[M+HCOO]- 224.078901 156.6
[M+CH3COO]- 238.094551 148.6
[M+Na-2H]- 200.055366 143.7
[M]+ 179.08015142 136.3
[M]- 179.08124858 136.3
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