CID 101446

7-allyltheophylline

Structural Information

Molecular Formula

C₁₀H₁₂N₄O₂

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC=C

InChI

InChI=1S/C10H12N4O2/c1-4-5-14-6-11-8-7(14)9(15)13(3)10(16)12(8)2/h4,6H,1,5H2,2-3H3

InChIKey

ZGIBYCLLIMGXEZ-UHFFFAOYSA-N

Compound name

1,3-dimethyl-7-prop-2-enylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 44
Patents: 220.09602 Da
Monoisotopic Mass: 0.3
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]+	221.10330	147.9
[M+Na]+	243.08524	162.5
[M+NH4]+	238.12984	153.6
[M+K]+	259.05918	158.5
[M-H]-	219.08874	146.8
[M+Na-2H]-	241.07069	152.3
[M]+	220.09547	149.4
[M]-	220.09657	149.4

Literature stripe

literature stripe

Patent stripe

patents stripe