CID 218667

3-butylxanthine

Structural Information

Molecular Formula
C9H12N4O2
SMILES
CCCCN1C2=C(C(=O)NC1=O)NC=N2
InChI
InChI=1S/C9H12N4O2/c1-2-3-4-13-7-6(10-5-11-7)8(14)12-9(13)15/h5H,2-4H2,1H3,(H,10,11)(H,12,14,15)
InChIKey
RDIDOICNEQWODO-UHFFFAOYSA-N
Compound name
3-butyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

42
Patents

208.09602 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.10330 144.3
[M+Na]+ 231.08524 156.5
[M-H]- 207.08874 142.1
[M+NH4]+ 226.12984 160.0
[M+K]+ 247.05918 151.2
[M+H-H2O]+ 191.09328 136.6
[M+HCOO]- 253.09422 163.3
[M+CH3COO]- 267.10987 180.7
[M+Na-2H]- 229.07069 150.5
[M]+ 208.09547 146.2
[M]- 208.09657 146.2
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