CID 95034

8-aminotheophylline

Structural Information

Molecular Formula
C7H9N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)N
InChI
InChI=1S/C7H9N5O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H3,8,9,10)
InChIKey
ZZESAIGPDOBLKZ-UHFFFAOYSA-N
Compound name
8-amino-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

166
Patents

195.07562 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.08290 140.0
[M+Na]+ 218.06484 154.5
[M-H]- 194.06834 139.9
[M+NH4]+ 213.10944 156.9
[M+K]+ 234.03878 150.0
[M+H-H2O]+ 178.07288 132.8
[M+HCOO]- 240.07382 161.6
[M+CH3COO]- 254.08947 184.2
[M+Na-2H]- 216.05029 145.8
[M]+ 195.07507 142.2
[M]- 195.07617 142.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.