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]+ 271.11894 161.4
[M+Na]+ 293.10088 176.3
[M-H]- 269.10438 166.0
[M+NH4]+ 288.14548 176.2
[M+K]+ 309.07482 170.5
[M+H-H2O]+ 253.10892 152.2
[M+HCOO]- 315.10986 182.9
[M+CH3COO]- 329.12551 174.7
[M+Na-2H]- 291.08633 165.8
[M]+ 270.11111 167.2
[M]- 270.11221 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.