CID 2153

Theophylline

Structural Information

Molecular Formula
C7H8N4O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC=N2
InChI
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
InChIKey
ZFXYFBGIUFBOJW-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

25760
References

59242
Patents

180.06473 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.07201 134.7
[M+Na]+ 203.05395 149.2
[M-H]- 179.05745 134.6
[M+NH4]+ 198.09855 152.5
[M+K]+ 219.02789 145.1
[M+H-H2O]+ 163.06199 127.5
[M+HCOO]- 225.06293 155.9
[M+CH3COO]- 239.07858 178.4
[M+Na-2H]- 201.03940 141.7
[M]+ 180.06418 138.1
[M]- 180.06528 138.1
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.