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
1
Annotation Hits

9
References

5353
Patents

304.0727 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.07998 166.8
[M+Na]+ 327.06192 183.9
[M+NH4]+ 322.10652 173.3
[M+K]+ 343.03586 178.0
[M-H]- 303.06542 168.3
[M+Na-2H]- 325.04737 174.0
[M]+ 304.07215 169.9
[M]- 304.07325 169.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe