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

129
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

literature stripe

Patent stripe

patents stripe