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]+ 282.156076 164.4
[M+Na]+ 304.138018 176.0
[M-H]- 280.141524 164.0
[M+NH4]+ 299.182623 177.8
[M+K]+ 320.111958 171.9
[M+H-H2O]+ 264.146060 156.1
[M+HCOO]- 326.147001 184.0
[M+CH3COO]- 340.162651 202.8
[M+Na-2H]- 302.123466 167.6
[M]+ 281.14825142 170.0
[M]- 281.14934858 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.