CID 120486

8-chloro-7-phenyltheophylline

Structural Information

Molecular Formula
C13H11ClN4O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Cl)C3=CC=CC=C3
InChI
InChI=1S/C13H11ClN4O2/c1-16-10-9(11(19)17(2)13(16)20)18(12(14)15-10)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKey
JZKVPVQCAZFKJT-UHFFFAOYSA-N
Compound name
8-chloro-1,3-dimethyl-7-phenylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

290.05707 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.06435 162.8
[M+Na]+ 313.04629 178.7
[M-H]- 289.04979 167.2
[M+NH4]+ 308.09089 177.6
[M+K]+ 329.02023 171.8
[M+H-H2O]+ 273.05433 153.8
[M+HCOO]- 335.05527 179.8
[M+CH3COO]- 349.07092 176.0
[M+Na-2H]- 311.03174 167.2
[M]+ 290.05652 170.1
[M]- 290.05762 170.1
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

patents stripe