CID 3055771

Theophylline, 7-o-tolyl-

Structural Information

Molecular Formula
C14H14N4O2
SMILES
CC1=CC=CC=C1N2C=NC3=C2C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C14H14N4O2/c1-9-6-4-5-7-10(9)18-8-15-12-11(18)13(19)17(3)14(20)16(12)2/h4-8H,1-3H3
InChIKey
IFBFDUAFTZWOIT-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-(2-methylphenyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.11166 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.118936 161.4
[M+Na]+ 293.100878 176.3
[M-H]- 269.104384 166.0
[M+NH4]+ 288.145483 176.2
[M+K]+ 309.074818 170.5
[M+H-H2O]+ 253.108920 152.2
[M+HCOO]- 315.109861 182.9
[M+CH3COO]- 329.125511 174.7
[M+Na-2H]- 291.086326 165.8
[M]+ 270.11111142 167.2
[M]- 270.11220858 167.2
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.