CID 3034540

Theophylline, 6-thio-8-undecylthio-

Structural Information

Molecular Formula
C18H30N4OS2
SMILES
CCCCCCCCCCCSC1=NC2=C(N1)C(=S)N(C(=O)N2C)C
InChI
InChI=1S/C18H30N4OS2/c1-4-5-6-7-8-9-10-11-12-13-25-17-19-14-15(20-17)21(2)18(23)22(3)16(14)24/h4-13H2,1-3H3,(H,19,20)
InChIKey
ZCFWGKWIMXVJBC-UHFFFAOYSA-N
Compound name
1,3-dimethyl-6-sulfanylidene-8-undecylsulfanyl-7H-purin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.1861 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.19338 187.6
[M+Na]+ 405.17532 198.7
[M-H]- 381.17882 185.9
[M+NH4]+ 400.21992 198.8
[M+K]+ 421.14926 189.6
[M+H-H2O]+ 365.18336 180.5
[M+HCOO]- 427.18430 194.7
[M+CH3COO]- 441.19995 217.7
[M+Na-2H]- 403.16077 183.7
[M]+ 382.18555 196.8
[M]- 382.18665 196.8
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.