CID 3034539

Theophylline, 8-nonylthio-6-thio-

Structural Information

Molecular Formula
C16H26N4OS2
SMILES
CCCCCCCCCSC1=NC2=C(N1)C(=S)N(C(=O)N2C)C
InChI
InChI=1S/C16H26N4OS2/c1-4-5-6-7-8-9-10-11-23-15-17-12-13(18-15)19(2)16(21)20(3)14(12)22/h4-11H2,1-3H3,(H,17,18)
InChIKey
SXFSVWKNNBMDFO-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-nonylsulfanyl-6-sulfanylidene-7H-purin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.15482 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.16210 179.7
[M+Na]+ 377.14404 191.7
[M-H]- 353.14754 178.3
[M+NH4]+ 372.18864 192.0
[M+K]+ 393.11798 183.0
[M+H-H2O]+ 337.15208 173.0
[M+HCOO]- 399.15302 187.5
[M+CH3COO]- 413.16867 212.0
[M+Na-2H]- 375.12949 176.6
[M]+ 354.15427 188.3
[M]- 354.15537 188.3
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.