CID 96448

1-propyl theobromine

Structural Information

Molecular Formula

C₁₀H₁₄N₄O₂

SMILES

CCCN1C(=O)C2=C(N=CN2C)N(C1=O)C

InChI

InChI=1S/C10H14N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h6H,4-5H2,1-3H3

InChIKey

XJKSERUTELYNMR-UHFFFAOYSA-N

Compound name

3,7-dimethyl-1-propylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 78
Patents: 222.11168 Da
Monoisotopic Mass: 0.8
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	147.6
[M+Na]+	245.10090	162.1
[M-H]-	221.10440	148.6
[M+NH4]+	240.14550	164.7
[M+K]+	261.07484	158.1
[M+H-H2O]+	205.10894	139.8
[M+HCOO]-	267.10988	169.2
[M+CH3COO]-	281.12553	191.1
[M+Na-2H]-	243.08635	152.7
[M]+	222.11113	154.2
[M]-	222.11223	154.2

Literature stripe

literature stripe

Patent stripe

patents stripe