CID 79839

Theophylline, 8-isobutyl-

Structural Information

Molecular Formula
C11H16N4O2
SMILES
CC(C)CC1=NC2=C(N1)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C11H16N4O2/c1-6(2)5-7-12-8-9(13-7)14(3)11(17)15(4)10(8)16/h6H,5H2,1-4H3,(H,12,13)
InChIKey
NOEMEJJCNDUHJT-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-(2-methylpropyl)-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

299
Patents

236.12732 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.13460 152.9
[M+Na]+ 259.11654 166.2
[M-H]- 235.12004 152.6
[M+NH4]+ 254.16114 168.7
[M+K]+ 275.09048 161.7
[M+H-H2O]+ 219.12458 145.4
[M+HCOO]- 281.12552 171.7
[M+CH3COO]- 295.14117 192.5
[M+Na-2H]- 257.10199 156.0
[M]+ 236.12677 157.5
[M]- 236.12787 157.5
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