CID 3314397

3-methyl-7-propylxanthine

Structural Information

Molecular Formula
C9H12N4O2
SMILES
CCCN1C=NC2=C1C(=O)NC(=O)N2C
InChI
InChI=1S/C9H12N4O2/c1-3-4-13-5-10-7-6(13)8(14)11-9(15)12(7)2/h5H,3-4H2,1-2H3,(H,11,14,15)
InChIKey
MHNVSFOURBQRPK-UHFFFAOYSA-N
Compound name
3-methyl-7-propylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

128
Patents

208.09602 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.10330 144.3
[M+Na]+ 231.08524 158.2
[M+NH4]+ 226.12984 150.1
[M+K]+ 247.05918 154.7
[M-H]- 207.08874 142.9
[M+Na-2H]- 229.07069 148.8
[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