CID 225206

8-nitrotheophylline

Structural Information

Molecular Formula
C7H7N5O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)[N+](=O)[O-]
InChI
InChI=1S/C7H7N5O4/c1-10-4-3(5(13)11(2)7(10)14)8-6(9-4)12(15)16/h1-2H3,(H,8,9)
InChIKey
ZWBASWPKNUWUSZ-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-nitro-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

106
Patents

225.0498 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.05708 141.8
[M+Na]+ 248.03902 155.0
[M-H]- 224.04252 142.4
[M+NH4]+ 243.08362 156.9
[M+K]+ 264.01296 147.3
[M+H-H2O]+ 208.04706 139.1
[M+HCOO]- 270.04800 164.0
[M+CH3COO]- 284.06365 180.8
[M+Na-2H]- 246.02447 150.9
[M]+ 225.04925 143.8
[M]- 225.05035 143.8
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