CID 11971379

7-(2-(propylamino)ethyl)theophylline hydrochloride

Structural Information

Molecular Formula
C12H19N5O2
SMILES
CCCNCCN1C=NC2=C1C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C12H19N5O2/c1-4-5-13-6-7-17-8-14-10-9(17)11(18)16(3)12(19)15(10)2/h8,13H,4-7H2,1-3H3
InChIKey
RHHHVOSKDNDJQG-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[2-(propylamino)ethyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.15387 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.16115 161.0
[M+Na]+ 288.14309 173.9
[M+NH4]+ 283.18769 166.1
[M+K]+ 304.11703 170.0
[M-H]- 264.14659 160.3
[M+Na-2H]- 286.12854 164.7
[M]+ 265.15332 162.3
[M]- 265.15442 162.3
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.