CID 350745

Theophylline, 7-(2-(cyclohexylamino)ethyl)-, hydrochloride

Structural Information

Molecular Formula
C15H23N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNC3CCCCC3
InChI
InChI=1S/C15H23N5O2/c1-18-13-12(14(21)19(2)15(18)22)20(10-17-13)9-8-16-11-6-4-3-5-7-11/h10-11,16H,3-9H2,1-2H3
InChIKey
HXXZUIZPSOFUMY-UHFFFAOYSA-N
Compound name
7-[2-(cyclohexylamino)ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.18518 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.19246 172.9
[M+Na]+ 328.17440 182.4
[M-H]- 304.17790 175.7
[M+NH4]+ 323.21900 185.4
[M+K]+ 344.14834 177.0
[M+H-H2O]+ 288.18244 162.7
[M+HCOO]- 350.18338 190.9
[M+CH3COO]- 364.19903 207.9
[M+Na-2H]- 326.15985 175.3
[M]+ 305.18463 173.7
[M]- 305.18573 173.7
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

No patent data available for this compound.