CID 71587402

Methylsilanol carboxymethyl theophylline

Structural Information

Molecular Formula
C10H14N4O6Si
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O[Si](C)(O)O
InChI
InChI=1S/C10H14N4O6Si/c1-12-8-7(9(16)13(2)10(12)17)14(5-11-8)4-6(15)20-21(3,18)19/h5,18-19H,4H2,1-3H3
InChIKey
BPZRBHCWGYQXHF-UHFFFAOYSA-N
Compound name
[dihydroxy(methyl)silyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

365
Patents

314.06827 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.07555 166.0
[M+Na]+ 337.05749 176.5
[M+NH4]+ 332.10209 168.0
[M+K]+ 353.03143 177.3
[M-H]- 313.06099 161.1
[M+Na-2H]- 335.04294 166.7
[M]+ 314.06772 165.5
[M]- 314.06882 165.5
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

patents stripe