CID 24846512

Theophylline, 8-(4-piperidyl)-, hydrochloride

Structural Information

Molecular Formula
C12H17N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3CCNCC3
InChI
InChI=1S/C12H17N5O2/c1-16-10-8(11(18)17(2)12(16)19)14-9(15-10)7-3-5-13-6-4-7/h7,13H,3-6H2,1-2H3,(H,14,15)
InChIKey
DHNFESSVCVUCCH-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-piperidin-4-yl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

263.1382 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.14548 161.3
[M+Na]+ 286.12742 174.4
[M+NH4]+ 281.17202 166.4
[M+K]+ 302.10136 171.1
[M-H]- 262.13092 160.9
[M+Na-2H]- 284.11287 165.1
[M]+ 263.13765 162.7
[M]- 263.13875 162.7
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

patents stripe