CID 96990

2-thio-8-(n-nonylthio)theophylline

Structural Information

Molecular Formula
C16H26N4OS2
SMILES
CCCCCCCCCSC1=NC2=C(N1)C(=O)N(C(=S)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(22)20(3)14(12)21/h4-11H2,1-3H3,(H,17,18)
InChIKey
WHILDIYQLWNTLZ-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-nonylsulfanyl-2-sulfanylidene-7H-purin-6-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 187.1
[M+Na]+ 377.14404 199.1
[M+NH4]+ 372.18864 192.8
[M+K]+ 393.11798 189.3
[M-H]- 353.14754 186.6
[M+Na-2H]- 375.12949 187.9
[M]+ 354.15427 189.5
[M]- 354.15537 189.5
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

No patent data available for this compound.