CID 3048505

3-isobutylxanthine

Structural Information

Molecular Formula
C9H12N4O2
SMILES
CC(C)CN1C2=C(C(=O)NC1=O)NC=N2
InChI
InChI=1S/C9H12N4O2/c1-5(2)3-13-7-6(10-4-11-7)8(14)12-9(13)15/h4-5H,3H2,1-2H3,(H,10,11)(H,12,14,15)
InChIKey
MUTOERQVXAXVTM-UHFFFAOYSA-N
Compound name
3-(2-methylpropyl)-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

208.09602 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.10330 144.4
[M+Na]+ 231.08524 156.4
[M-H]- 207.08874 142.4
[M+NH4]+ 226.12984 160.0
[M+K]+ 247.05918 151.5
[M+H-H2O]+ 191.09328 136.9
[M+HCOO]- 253.09422 162.5
[M+CH3COO]- 267.10987 181.6
[M+Na-2H]- 229.07069 149.5
[M]+ 208.09547 145.7
[M]- 208.09657 145.7
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