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

literature stripe

Patent stripe

patents stripe