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 179.2
[M+Na]+ 369.09917 192.4
[M-H]- 345.10267 183.5
[M+NH4]+ 364.14377 191.3
[M+K]+ 385.07311 186.1
[M+H-H2O]+ 329.10721 170.5
[M+HCOO]- 391.10815 194.7
[M+CH3COO]- 405.12380 210.6
[M+Na-2H]- 367.08462 179.8
[M]+ 346.10940 187.8
[M]- 346.11050 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.