CID 610234

7-cyanopropyltheophylline

Structural Information

Molecular Formula

C₁₁H₁₃N₅O₂

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCC#N

InChI

InChI=1S/C11H13N5O2/c1-14-9-8(10(17)15(2)11(14)18)16(7-13-9)6-4-3-5-12/h7H,3-4,6H2,1-2H3

InChIKey

DJAXYTCEYBZGKN-UHFFFAOYSA-N

Compound name

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 247.10692 Da
Monoisotopic Mass: -0.5
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]+	248.11420	154.4
[M+Na]+	270.09614	167.7
[M+NH4]+	265.14074	156.6
[M+K]+	286.07008	160.6
[M-H]-	246.09964	146.2
[M+Na-2H]-	268.08159	156.1
[M]+	247.10637	153.0
[M]-	247.10747	153.0

Literature stripe

literature stripe

Patent stripe

patents stripe