CID 3077337

(r,s)-1-n-(theophyllinyl-7'-ethyl)amino-2-propanol hydrochloride

Structural Information

Molecular Formula
C12H19N5O3
SMILES
CC(CNCCN1C=NC2=C1C(=O)N(C(=O)N2C)C)O
InChI
InChI=1S/C12H19N5O3/c1-8(18)6-13-4-5-17-7-14-10-9(17)11(19)16(3)12(20)15(10)2/h7-8,13,18H,4-6H2,1-3H3
InChIKey
GLNRQZXJGFUAAV-UHFFFAOYSA-N
Compound name
7-[2-(2-hydroxypropylamino)ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.1488 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.15608 164.4
[M+Na]+ 304.13802 176.0
[M-H]- 280.14152 164.0
[M+NH4]+ 299.18262 177.8
[M+K]+ 320.11196 171.9
[M+H-H2O]+ 264.14606 156.1
[M+HCOO]- 326.14700 184.0
[M+CH3COO]- 340.16265 202.8
[M+Na-2H]- 302.12347 167.6
[M]+ 281.14825 170.0
[M]- 281.14935 170.0
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.