CID 1922

8-phenyltheophylline

Structural Information

Molecular Formula
C13H12N4O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=CC=C3
InChI
InChI=1S/C13H12N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)
InChIKey
PJFMAVHETLRJHJ-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-phenyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

562
References

316
Patents

256.09604 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.10332 157.2
[M+Na]+ 279.08526 171.2
[M-H]- 255.08876 160.3
[M+NH4]+ 274.12986 171.6
[M+K]+ 295.05920 164.8
[M+H-H2O]+ 239.09330 148.3
[M+HCOO]- 301.09424 177.6
[M+CH3COO]- 315.10989 170.0
[M+Na-2H]- 277.07071 162.5
[M]+ 256.09549 160.5
[M]- 256.09659 160.5
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