CID 96513

Theophylline, (8-propylthio)-

Structural Information

Molecular Formula
C10H14N4O2S
SMILES
CCCSC1=NC2=C(N1)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C10H14N4O2S/c1-4-5-17-9-11-6-7(12-9)13(2)10(16)14(3)8(6)15/h4-5H2,1-3H3,(H,11,12)
InChIKey
RFPGEDDGVUAZQE-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-propylsulfanyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.08374 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.091016 155.0
[M+Na]+ 277.072958 169.4
[M-H]- 253.076464 155.0
[M+NH4]+ 272.117563 170.9
[M+K]+ 293.046898 163.8
[M+H-H2O]+ 237.081000 148.4
[M+HCOO]- 299.081941 170.2
[M+CH3COO]- 313.097591 192.3
[M+Na-2H]- 275.058406 156.5
[M]+ 254.08319142 162.2
[M]- 254.08428858 162.2
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.