CID 3034528

Theophylline, 8-allylthio-6-thio-

Structural Information

Molecular Formula
C10H12N4OS2
SMILES
CN1C2=C(C(=S)N(C1=O)C)NC(=N2)SCC=C
InChI
InChI=1S/C10H12N4OS2/c1-4-5-17-9-11-6-7(12-9)13(2)10(15)14(3)8(6)16/h4H,1,5H2,2-3H3,(H,11,12)
InChIKey
QVQXYQSTADXLAR-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-prop-2-enylsulfanyl-6-sulfanylidene-7H-purin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.04526 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.05254 155.3
[M+Na]+ 291.03448 170.3
[M-H]- 267.03798 155.0
[M+NH4]+ 286.07908 171.0
[M+K]+ 307.00842 162.3
[M+H-H2O]+ 251.04252 149.7
[M+HCOO]- 313.04346 165.1
[M+CH3COO]- 327.05911 167.3
[M+Na-2H]- 289.01993 154.6
[M]+ 268.04471 161.2
[M]- 268.04581 161.2
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.