CID 3071494

1-methyl-7-isobutylxanthine

Structural Information

Molecular Formula
C10H14N4O2
SMILES
CC(C)CN1C=NC2=C1C(=O)N(C(=O)N2)C
InChI
InChI=1S/C10H14N4O2/c1-6(2)4-14-5-11-8-7(14)9(15)13(3)10(16)12-8/h5-6H,4H2,1-3H3,(H,12,16)
InChIKey
VCBURIAVUSLZHM-UHFFFAOYSA-N
Compound name
1-methyl-7-(2-methylpropyl)-3H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

222.11168 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.11896 148.3
[M+Na]+ 245.10090 161.1
[M-H]- 221.10440 147.8
[M+NH4]+ 240.14550 164.3
[M+K]+ 261.07484 156.8
[M+H-H2O]+ 205.10894 140.6
[M+HCOO]- 267.10988 167.4
[M+CH3COO]- 281.12553 188.3
[M+Na-2H]- 243.08635 152.6
[M]+ 222.11113 152.1
[M]- 222.11223 152.1
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