CID 121034

Theophylline, 7-isopentyl-

Structural Information

Molecular Formula
C12H18N4O2
SMILES
CC(C)CCN1C=NC2=C1C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C12H18N4O2/c1-8(2)5-6-16-7-13-10-9(16)11(17)15(4)12(18)14(10)3/h7-8H,5-6H2,1-4H3
InChIKey
SUXGNVXVBNEMKX-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

250.14297 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.15025 156.4
[M+Na]+ 273.13219 169.7
[M-H]- 249.13569 157.3
[M+NH4]+ 268.17679 172.3
[M+K]+ 289.10613 165.8
[M+H-H2O]+ 233.14023 148.5
[M+HCOO]- 295.14117 176.4
[M+CH3COO]- 309.15682 197.9
[M+Na-2H]- 271.11764 159.5
[M]+ 250.14242 163.2
[M]- 250.14352 163.2
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