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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.96864 137.9
[M+Na]+ 328.95058 145.7
[M-H]- 304.95408 131.3
[M+NH4]+ 323.99518 150.5
[M+K]+ 344.92452 147.3
[M+H-H2O]+ 288.95862 127.7
[M+HCOO]- 350.95956 154.1
[M+CH3COO]- 364.97521 190.9
[M+Na-2H]- 326.93603 133.0
[M]+ 305.96081 139.2
[M]- 305.96191 139.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe