CID 24846500

Theophylline, 7-ethyl-6-thio-

Structural Information

Molecular Formula
C9H12N4OS
SMILES
CCN1C=NC2=C1C(=S)N(C(=O)N2C)C
InChI
InChI=1S/C9H12N4OS/c1-4-13-5-10-7-6(13)8(15)12(3)9(14)11(7)2/h5H,4H2,1-3H3
InChIKey
XOEZCGWUTRAKSF-UHFFFAOYSA-N
Compound name
7-ethyl-1,3-dimethyl-6-sulfanylidenepurin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.07318 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.08046 150.7
[M+Na]+ 247.06240 165.5
[M+NH4]+ 242.10700 157.7
[M+K]+ 263.03634 158.9
[M-H]- 223.06590 150.6
[M+Na-2H]- 245.04785 154.8
[M]+ 224.07263 153.2
[M]- 224.07373 153.2
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.