CID 65931

Nestifylline

Structural Information

Molecular Formula
C11H14N4O2S2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3SCCS3
InChI
InChI=1S/C11H14N4O2S2/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3
InChIKey
HIQUBRAKVZRBRW-UHFFFAOYSA-N
Compound name
7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

95
Patents

298.05582 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.06310 163.9
[M+Na]+ 321.04504 178.3
[M-H]- 297.04854 168.4
[M+NH4]+ 316.08964 180.7
[M+K]+ 337.01898 173.1
[M+H-H2O]+ 281.05308 158.4
[M+HCOO]- 343.05402 175.0
[M+CH3COO]- 357.06967 176.4
[M+Na-2H]- 319.03049 161.1
[M]+ 298.05527 170.4
[M]- 298.05637 170.4
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