CID 3048650

8-(2-dimethylaminoethoxy)theophylline

Structural Information

Molecular Formula
C11H17N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)OCCN(C)C
InChI
InChI=1S/C11H17N5O3/c1-14(2)5-6-19-10-12-7-8(13-10)15(3)11(18)16(4)9(7)17/h5-6H2,1-4H3,(H,12,13)
InChIKey
XOSWRYKBZNZLEE-UHFFFAOYSA-N
Compound name
8-[2-(dimethylamino)ethoxy]-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.13315 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.140426 159.2
[M+Na]+ 290.122368 171.7
[M-H]- 266.125874 160.3
[M+NH4]+ 285.166973 173.9
[M+K]+ 306.096308 168.6
[M+H-H2O]+ 250.130410 150.8
[M+HCOO]- 312.131351 180.6
[M+CH3COO]- 326.147001 202.1
[M+Na-2H]- 288.107816 163.4
[M]+ 267.13260142 166.2
[M]- 267.13369858 166.2
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.