CID 203380

Theophylline, 8-((2-aminoethyl)amino)-

Structural Information

Molecular Formula
C9H14N6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)NCCN
InChI
InChI=1S/C9H14N6O2/c1-14-6-5(7(16)15(2)9(14)17)12-8(13-6)11-4-3-10/h3-4,10H2,1-2H3,(H2,11,12,13)
InChIKey
RUILVTDZEFWNPQ-UHFFFAOYSA-N
Compound name
8-(2-aminoethylamino)-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

238.11783 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.12511 152.5
[M+Na]+ 261.10705 165.1
[M-H]- 237.11055 152.1
[M+NH4]+ 256.15165 167.3
[M+K]+ 277.08099 160.2
[M+H-H2O]+ 221.11509 144.5
[M+HCOO]- 283.11603 174.4
[M+CH3COO]- 297.13168 195.5
[M+Na-2H]- 259.09250 157.9
[M]+ 238.11728 154.6
[M]- 238.11838 154.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe