CID 66120

Protheobromine

Structural Information

Molecular Formula

C₁₀H₁₄N₄O₃

SMILES

CC(CN1C(=O)C2=C(N=CN2C)N(C1=O)C)O

InChI

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

InChIKey

MXRGZXBFSKSZPH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 1135
Patents: 238.1066 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]+	239.11388	152.1
[M+Na]+	261.09582	165.3
[M+NH4]+	256.14042	157.0
[M+K]+	277.06976	163.1
[M-H]-	237.09932	150.1
[M+Na-2H]-	259.08127	155.2
[M]+	238.10605	153.1
[M]-	238.10715	153.1

Literature stripe

literature stripe

Patent stripe

patents stripe