CID 166553

Arofylline

Structural Information

Molecular Formula

C₁₄H₁₃ClN₄O₂

SMILES

CCCN1C(=O)C2=C(N=CN2)N(C1=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C14H13ClN4O2/c1-2-7-18-13(20)11-12(17-8-16-11)19(14(18)21)10-5-3-9(15)4-6-10/h3-6,8H,2,7H2,1H3,(H,16,17)

InChIKey

GVTLDPJNRVMCAL-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 9
References: 6243
Patents: 304.0727 Da
Monoisotopic Mass: 3.2
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]+	305.079976	167.3
[M+Na]+	327.061918	181.4
[M-H]-	303.065424	169.8
[M+NH4]+	322.106523	180.5
[M+K]+	343.035858	173.5
[M+H-H2O]+	287.069960	158.1
[M+HCOO]-	349.070901	182.6
[M+CH3COO]-	363.086551	179.1
[M+Na-2H]-	325.047366	171.6
[M]+	304.07215142	172.8
[M]-	304.07324858	172.8

Literature stripe

literature stripe

Patent stripe

patents stripe