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]+ 347.117226 179.2
[M+Na]+ 369.099168 192.4
[M-H]- 345.102674 183.5
[M+NH4]+ 364.143773 191.3
[M+K]+ 385.073108 186.1
[M+H-H2O]+ 329.107210 170.5
[M+HCOO]- 391.108151 194.7
[M+CH3COO]- 405.123801 210.6
[M+Na-2H]- 367.084616 179.8
[M]+ 346.10940142 187.8
[M]- 346.11049858 187.8
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.