CID 4977

Proxyphylline

Structural Information

Molecular Formula

C₁₀H₁₄N₄O₃

SMILES

CC(CN1C=NC2=C1C(=O)N(C(=O)N2C)C)O

InChI

InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3

InChIKey

KYHQZNGJUGFTGR-UHFFFAOYSA-N

Compound name

7-(2-hydroxypropyl)-1,3-dimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 83
References: 28867
Patents: 238.1066 Da
Monoisotopic Mass: -0.8
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]+	239.11388	151.0
[M+Na]+	261.09582	164.6
[M-H]-	237.09932	150.9
[M+NH4]+	256.14042	166.6
[M+K]+	277.06976	160.9
[M+H-H2O]+	221.10386	143.6
[M+HCOO]-	283.10480	170.3
[M+CH3COO]-	297.12045	191.7
[M+Na-2H]-	259.08127	154.7
[M]+	238.10605	156.7
[M]-	238.10715	156.7

Literature stripe

literature stripe

Patent stripe

patents stripe