CID 96970

Theophylline, 8-propylthio-2-thio-

Structural Information

Molecular Formula

C₁₀H₁₄N₄OS₂

SMILES

CCCSC1=NC2=C(N1)C(=O)N(C(=S)N2C)C

InChI

InChI=1S/C10H14N4OS2/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

CSHMGSIYEGLDTE-UHFFFAOYSA-N

Compound name

1,3-dimethyl-8-propylsulfanyl-2-sulfanylidene-7H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 2
Patents: 270.0609 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	271.06818	162.6
[M+Na]+	293.05012	175.9
[M+NH4]+	288.09472	169.3
[M+K]+	309.02406	167.4
[M-H]-	269.05362	162.3
[M+Na-2H]-	291.03557	164.7
[M]+	270.06035	165.3
[M]-	270.06145	165.3

Literature stripe

literature stripe

Patent stripe

patents stripe