CID 3056915

8-(isopropylamino)theophylline

Structural Information

Molecular Formula

C₁₀H₁₅N₅O₂

SMILES

CC(C)NC1=NC2=C(N1)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C10H15N5O2/c1-5(2)11-9-12-6-7(13-9)14(3)10(17)15(4)8(6)16/h5H,1-4H3,(H2,11,12,13)

InChIKey

BRSDLGSNKASOJG-UHFFFAOYSA-N

Compound name

1,3-dimethyl-8-(propan-2-ylamino)-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 237.12257 Da
Monoisotopic Mass: 1.1
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]+	238.129846	153.0
[M+Na]+	260.111788	165.8
[M-H]-	236.115294	153.0
[M+NH4]+	255.156393	168.4
[M+K]+	276.085728	161.5
[M+H-H2O]+	220.119830	145.4
[M+HCOO]-	282.120771	173.2
[M+CH3COO]-	296.136421	194.6
[M+Na-2H]-	258.097236	157.1
[M]+	237.12202142	156.6
[M]-	237.12311858	156.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.