CID 3037953

6-thio-8-n-(decylthio)theophylline

Structural Information

Molecular Formula
C17H28N4OS2
SMILES
CCCCCCCCCCSC1=NC2=C(N1)C(=S)N(C(=O)N2C)C
InChI
InChI=1S/C17H28N4OS2/c1-4-5-6-7-8-9-10-11-12-24-16-18-13-14(19-16)20(2)17(22)21(3)15(13)23/h4-12H2,1-3H3,(H,18,19)
InChIKey
VXKIKIXTSOHTIX-UHFFFAOYSA-N
Compound name
8-decylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.17044 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.17772 183.7
[M+Na]+ 391.15966 195.2
[M-H]- 367.16316 182.1
[M+NH4]+ 386.20426 195.4
[M+K]+ 407.13360 186.3
[M+H-H2O]+ 351.16770 176.7
[M+HCOO]- 413.16864 191.1
[M+CH3COO]- 427.18429 214.8
[M+Na-2H]- 389.14511 180.1
[M]+ 368.16989 192.6
[M]- 368.17099 192.6
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.