CID 95028

7-benzyltheophylline

Structural Information

Molecular Formula
C14H14N4O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3=CC=CC=C3
InChI
InChI=1S/C14H14N4O2/c1-16-12-11(13(19)17(2)14(16)20)18(9-15-12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKey
WXWQVDBZDNPNLZ-UHFFFAOYSA-N
Compound name
7-benzyl-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

85
Patents

270.11166 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.11894 161.1
[M+Na]+ 293.10088 175.0
[M-H]- 269.10438 165.3
[M+NH4]+ 288.14548 175.6
[M+K]+ 309.07482 169.3
[M+H-H2O]+ 253.10892 151.6
[M+HCOO]- 315.10986 182.6
[M+CH3COO]- 329.12551 174.1
[M+Na-2H]- 291.08633 166.3
[M]+ 270.11111 166.5
[M]- 270.11221 166.5
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