CID 96978

Theophylline, 8-pentylthio-2-thio-

Structural Information

Molecular Formula
C12H18N4OS2
SMILES
CCCCCSC1=NC2=C(N1)C(=O)N(C(=S)N2C)C
InChI
InChI=1S/C12H18N4OS2/c1-4-5-6-7-19-11-13-8-9(14-11)15(2)12(18)16(3)10(8)17/h4-7H2,1-3H3,(H,13,14)
InChIKey
AYOOHXCZCYWXBB-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-pentylsulfanyl-2-sulfanylidene-7H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.0922 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.09948 163.7
[M+Na]+ 321.08142 177.5
[M-H]- 297.08492 163.1
[M+NH4]+ 316.12602 178.3
[M+K]+ 337.05536 169.7
[M+H-H2O]+ 281.08946 157.7
[M+HCOO]- 343.09040 172.7
[M+CH3COO]- 357.10605 200.5
[M+Na-2H]- 319.06687 162.2
[M]+ 298.09165 171.0
[M]- 298.09275 171.0
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.