CID 217940

7-cyanomethyltheophylline

Structural Information

Molecular Formula

C₉H₉N₅O₂

SMILES

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

InChI

InChI=1S/C9H9N5O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,4H2,1-2H3

InChIKey

JKVAWOOMPGXBKF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 219.07562 Da
Monoisotopic Mass: -0.6
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]+	220.08290	146.4
[M+Na]+	242.06484	160.0
[M+NH4]+	237.10944	148.9
[M+K]+	258.03878	153.3
[M-H]-	218.06834	138.3
[M+Na-2H]-	240.05029	148.6
[M]+	219.07507	145.1
[M]-	219.07617	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe