CID 70561

1-isoamyl-3,7-dimethylxanthine

Structural Information

Molecular Formula
C12H18N4O2
SMILES
CC(C)CCN1C(=O)C2=C(N=CN2C)N(C1=O)C
InChI
InChI=1S/C12H18N4O2/c1-8(2)5-6-16-11(17)9-10(13-7-14(9)3)15(4)12(16)18/h7-8H,5-6H2,1-4H3
InChIKey
VLJKEQVJDMCCRE-UHFFFAOYSA-N
Compound name
3,7-dimethyl-1-(3-methylbutyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

250.14297 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.15025 157.2
[M+Na]+ 273.13219 171.0
[M+NH4]+ 268.17679 162.7
[M+K]+ 289.10613 167.5
[M-H]- 249.13569 156.1
[M+Na-2H]- 271.11764 160.9
[M]+ 250.14242 158.7
[M]- 250.14352 158.7
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

patents stripe