CID 96531

8-iodotheophylline

Structural Information

Molecular Formula

C₇H₇IN₄O₂

SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)I

InChI

InChI=1S/C7H7IN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)

InChIKey

LQDFDEBMWZCIKY-UHFFFAOYSA-N

Compound name

8-iodo-1,3-dimethyl-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 18
Patents: 305.96136 Da
Monoisotopic Mass: 0.7
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]+	306.96864	148.3
[M+Na]+	328.95058	154.8
[M+NH4]+	323.99518	149.9
[M+K]+	344.92452	154.9
[M-H]-	304.95408	140.9
[M+Na-2H]-	326.93603	140.3
[M]+	305.96081	145.9
[M]-	305.96191	145.9

Literature stripe

literature stripe

Patent stripe

patents stripe