CID 214009

7-(isopropylaminoisopropyl)theophylline hydrochloride

Structural Information

Molecular Formula
C13H21N5O2
SMILES
CC(C)NC(C)CN1C=NC2=C1C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C13H21N5O2/c1-8(2)15-9(3)6-18-7-14-11-10(18)12(19)17(5)13(20)16(11)4/h7-9,15H,6H2,1-5H3
InChIKey
FPOHBTPWFYWEGN-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[2-(propan-2-ylamino)propyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.16953 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.17681 165.5
[M+Na]+ 302.15875 177.1
[M-H]- 278.16225 166.5
[M+NH4]+ 297.20335 179.8
[M+K]+ 318.13269 173.5
[M+H-H2O]+ 262.16679 157.2
[M+HCOO]- 324.16773 185.2
[M+CH3COO]- 338.18338 206.8
[M+Na-2H]- 300.14420 167.5
[M]+ 279.16898 171.3
[M]- 279.17008 171.3
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

No patent data available for this compound.