CID 97136

8-cyclobutyltheophylline

Structural Information

Molecular Formula

C₁₁H₁₄N₄O₂

SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3CCC3

InChI

InChI=1S/C11H14N4O2/c1-14-9-7(10(16)15(2)11(14)17)12-8(13-9)6-4-3-5-6/h6H,3-5H2,1-2H3,(H,12,13)

InChIKey

OBURDMXZDVFAKK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1
Patents: 234.11168 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]+	235.118956	151.1
[M+Na]+	257.100898	162.6
[M-H]-	233.104404	153.4
[M+NH4]+	252.145503	160.2
[M+K]+	273.074838	160.7
[M+H-H2O]+	217.108940	138.0
[M+HCOO]-	279.109881	169.0
[M+CH3COO]-	293.125531	193.0
[M+Na-2H]-	255.086346	154.4
[M]+	234.11113142	161.8
[M]-	234.11222858	161.8

Literature stripe

literature stripe

Patent stripe

patents stripe