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 146.7
[M+Na]+ 247.06240 162.4
[M-H]- 223.06590 148.3
[M+NH4]+ 242.10700 164.7
[M+K]+ 263.03634 157.3
[M+H-H2O]+ 207.07044 140.2
[M+HCOO]- 269.07138 163.6
[M+CH3COO]- 283.08703 160.8
[M+Na-2H]- 245.04785 149.0
[M]+ 224.07263 154.0
[M]- 224.07373 154.0
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.