CID 76104

8-propyltheophylline

Structural Information

Molecular Formula

C₁₀H₁₄N₄O₂

SMILES

CCCC1=NC2=C(N1)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C10H14N4O2/c1-4-5-6-11-7-8(12-6)13(2)10(16)14(3)9(7)15/h4-5H2,1-3H3,(H,11,12)

InChIKey

LMQXNURVVYWBSR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 90
Patents: 222.11168 Da
Monoisotopic Mass: 1.2
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	148.6
[M+Na]+	245.10090	162.7
[M-H]-	221.10440	148.3
[M+NH4]+	240.14550	165.0
[M+K]+	261.07484	157.9
[M+H-H2O]+	205.10894	141.1
[M+HCOO]-	267.10988	168.7
[M+CH3COO]-	281.12553	188.6
[M+Na-2H]-	243.08635	153.3
[M]+	222.11113	153.4
[M]-	222.11223	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe