CID 199174

7-(2-(benzylsulfinyl)ethyl)theophylline

Structural Information

Molecular Formula
C16H18N4O3S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCS(=O)CC3=CC=CC=C3
InChI
InChI=1S/C16H18N4O3S/c1-18-14-13(15(21)19(2)16(18)22)20(11-17-14)8-9-24(23)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKey
VALLJNKYTHDMRQ-UHFFFAOYSA-N
Compound name
7-(2-benzylsulfinylethyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.10995 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.11723 180.0
[M+Na]+ 369.09917 195.0
[M+NH4]+ 364.14377 185.5
[M+K]+ 385.07311 188.3
[M-H]- 345.10267 181.2
[M+Na-2H]- 367.08462 185.5
[M]+ 346.10940 182.8
[M]- 346.11050 182.8
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.