CID 1892

Etofylline

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

87
References

2416
Patents

224.09094 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.09822 146.7
[M+Na]+ 247.08016 161.0
[M-H]- 223.08366 146.6
[M+NH4]+ 242.12476 162.9
[M+K]+ 263.05410 157.0
[M+H-H2O]+ 207.08820 139.3
[M+HCOO]- 269.08914 167.3
[M+CH3COO]- 283.10479 187.9
[M+Na-2H]- 245.06561 152.0
[M]+ 224.09039 152.6
[M]- 224.09149 152.6
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