CID 76103

8-isopropyltheophylline

Structural Information

Molecular Formula

C₁₀H₁₄N₄O₂

SMILES

CC(C)C1=NC2=C(N1)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C10H14N4O2/c1-5(2)7-11-6-8(12-7)13(3)10(16)14(4)9(6)15/h5H,1-4H3,(H,11,12)

InChIKey

NKNVOKGUNUZJFC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 18
Patents: 222.11168 Da
Monoisotopic Mass: 1.1
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]+	223.11896	149.0
[M+Na]+	245.10090	162.7
[M+NH4]+	240.14550	154.5
[M+K]+	261.07484	159.9
[M-H]-	221.10440	147.4
[M+Na-2H]-	243.08635	152.6
[M]+	222.11113	150.2
[M]-	222.11223	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe