CID 90425890

Beta-hydroxyethyltheophylline

Structural Information

Molecular Formula
C9H12N4O3
SMILES
CN1C2=C(C(=O)N(C1=O)CCCO)NC=N2
InChI
InChI=1S/C9H12N4O3/c1-12-7-6(10-5-11-7)8(15)13(9(12)16)3-2-4-14/h5,14H,2-4H2,1H3,(H,10,11)
InChIKey
QATDXKDQSCQTJU-UHFFFAOYSA-N
Compound name
1-(3-hydroxypropyl)-3-methyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

51
References

18
Patents

224.09094 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.09822 147.3
[M+Na]+ 247.08016 160.2
[M-H]- 223.08366 145.5
[M+NH4]+ 242.12476 162.5
[M+K]+ 263.05410 155.4
[M+H-H2O]+ 207.08820 139.8
[M+HCOO]- 269.08914 166.5
[M+CH3COO]- 283.10479 184.2
[M+Na-2H]- 245.06561 152.8
[M]+ 224.09039 151.0
[M]- 224.09149 151.0
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.