CID 11971034

7-((5-propyl-1,2,4-oxadiazol-3-yl)methyl)theophylline

Structural Information

Molecular Formula
C13H16N6O3
SMILES
CCCC1=NC(=NO1)CN2C=NC3=C2C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C13H16N6O3/c1-4-5-9-15-8(16-22-9)6-19-7-14-11-10(19)12(20)18(3)13(21)17(11)2/h7H,4-6H2,1-3H3
InChIKey
VYZDCCMTUGQZKB-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.1284 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.13568 170.8
[M+Na]+ 327.11762 185.6
[M-H]- 303.12112 173.8
[M+NH4]+ 322.16222 181.9
[M+K]+ 343.09156 181.6
[M+H-H2O]+ 287.12566 161.4
[M+HCOO]- 349.12660 189.8
[M+CH3COO]- 363.14225 183.0
[M+Na-2H]- 325.10307 172.3
[M]+ 304.12785 179.8
[M]- 304.12895 179.8
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.