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

38715
Patents

278.13788 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.14516 162.5
[M+Na]+ 301.12710 175.4
[M-H]- 277.13060 163.2
[M+NH4]+ 296.17170 177.0
[M+K]+ 317.10104 171.2
[M+H-H2O]+ 261.13514 154.3
[M+HCOO]- 323.13608 182.5
[M+CH3COO]- 337.15173 202.2
[M+Na-2H]- 299.11255 165.1
[M]+ 278.13733 170.3
[M]- 278.13843 170.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.