CID 5380637

8-prop-1-enylcaffeine

Structural Information

Molecular Formula

C₁₁H₁₄N₄O₂

SMILES

C/C=C/C1=NC2=C(N1C)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C11H14N4O2/c1-5-6-7-12-9-8(13(7)2)10(16)15(4)11(17)14(9)3/h5-6H,1-4H3/b6-5+

InChIKey

NLJFVWINVFJJCG-AATRIKPKSA-N

Compound name

1,3,7-trimethyl-8-[(E)-prop-1-enyl]purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 234.11168 Da
Monoisotopic Mass: 1.0
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]+	235.11896	153.0
[M+Na]+	257.10090	167.8
[M+NH4]+	252.14550	158.5
[M+K]+	273.07484	163.7
[M-H]-	233.10440	151.9
[M+Na-2H]-	255.08635	156.8
[M]+	234.11113	154.6
[M]-	234.11223	154.6

Literature stripe

literature stripe

Patent stripe

patents stripe