CID 121034

Theophylline, 7-isopentyl-

Structural Information

Molecular Formula

C₁₂H₁₈N₄O₂

SMILES

CC(C)CCN1C=NC2=C1C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C12H18N4O2/c1-8(2)5-6-16-7-13-10-9(16)11(17)15(4)12(18)14(10)3/h7-8H,5-6H2,1-4H3

InChIKey

SUXGNVXVBNEMKX-UHFFFAOYSA-N

Compound name

1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1
Patents: 250.14297 Da
Monoisotopic Mass: 1.2
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]+	251.15025	157.2
[M+Na]+	273.13219	171.0
[M+NH4]+	268.17679	162.7
[M+K]+	289.10613	167.5
[M-H]-	249.13569	156.1
[M+Na-2H]-	271.11764	160.9
[M]+	250.14242	158.7
[M]-	250.14352	158.7

Literature stripe

literature stripe

Patent stripe

patents stripe