CID 4740

Pentoxifylline

Structural Information

Molecular Formula

C₁₃H₁₈N₄O₃

SMILES

CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C

InChI

InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3

InChIKey

BYPFEZZEUUWMEJ-UHFFFAOYSA-N

Compound name

3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 5310
References: 38945
Patents: 278.13788 Da
Monoisotopic Mass: 0.3
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]+	279.145156	162.5
[M+Na]+	301.127098	175.4
[M-H]-	277.130604	163.2
[M+NH4]+	296.171703	177.0
[M+K]+	317.101038	171.2
[M+H-H2O]+	261.135140	154.3
[M+HCOO]-	323.136081	182.5
[M+CH3COO]-	337.151731	202.2
[M+Na-2H]-	299.112546	165.1
[M]+	278.13733142	170.3
[M]-	278.13842858	170.3

Literature stripe

literature stripe

Patent stripe

patents stripe