CID 169316

1-methyl-3-butylxanthine

Structural Information

Molecular Formula
C10H14N4O2
SMILES
CCCCN1C2=C(C(=O)N(C1=O)C)NC=N2
InChI
InChI=1S/C10H14N4O2/c1-3-4-5-14-8-7(11-6-12-8)9(15)13(2)10(14)16/h6H,3-5H2,1-2H3,(H,11,12)
InChIKey
KYWKJKVQLGANBH-UHFFFAOYSA-N
Compound name
3-butyl-1-methyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

98
Patents

222.11168 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.11896 148.4
[M+Na]+ 245.10090 161.5
[M-H]- 221.10440 147.7
[M+NH4]+ 240.14550 164.5
[M+K]+ 261.07484 156.7
[M+H-H2O]+ 205.10894 140.5
[M+HCOO]- 267.10988 168.5
[M+CH3COO]- 281.12553 187.4
[M+Na-2H]- 243.08635 153.8
[M]+ 222.11113 152.8
[M]- 222.11223 152.8
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