CID 64128

8-caffeine-propionamide

Structural Information

Molecular Formula

C₁₀H₁₃N₅O₃

SMILES

CN1C(=NC2=C1C(=O)NC(=O)N2C)CCC(=O)N

InChI

InChI=1S/C10H13N5O3/c1-14-6(4-3-5(11)16)12-8-7(14)9(17)13-10(18)15(8)2/h3-4H2,1-2H3,(H2,11,16)(H,13,17,18)

InChIKey

LIPFWXYWOVZXQC-UHFFFAOYSA-N

Compound name

3-(3,7-dimethyl-2,6-dioxopurin-8-yl)propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 251.10184 Da
Monoisotopic Mass: -1.5
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]+	252.109116	155.0
[M+Na]+	274.091058	167.8
[M-H]-	250.094564	154.5
[M+NH4]+	269.135663	169.3
[M+K]+	290.064998	163.2
[M+H-H2O]+	234.099100	147.2
[M+HCOO]-	296.100041	174.9
[M+CH3COO]-	310.115691	195.6
[M+Na-2H]-	272.076506	158.2
[M]+	251.10129142	158.2
[M]-	251.10238858	158.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.