CID 118883

8-pentyltheophylline

Structural Information

Molecular Formula

C₁₂H₁₈N₄O₂

SMILES

CCCCCC1=NC2=C(N1)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C12H18N4O2/c1-4-5-6-7-8-13-9-10(14-8)15(2)12(18)16(3)11(9)17/h4-7H2,1-3H3,(H,13,14)

InChIKey

KRQCFJVRGKISQO-UHFFFAOYSA-N

Compound name

1,3-dimethyl-8-pentyl-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 250.14297 Da
Monoisotopic Mass: 2.3
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]+	251.150246	157.7
[M+Na]+	273.132188	170.8
[M-H]-	249.135694	157.1
[M+NH4]+	268.176793	172.9
[M+K]+	289.106128	165.5
[M+H-H2O]+	233.140230	149.8
[M+HCOO]-	295.141171	177.1
[M+CH3COO]-	309.156821	194.6
[M+Na-2H]-	271.117636	161.3
[M]+	250.14242142	163.2
[M]-	250.14351858	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe