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	142.3
[M+Na]+	242.06484	157.0
[M-H]-	218.06834	141.7
[M+NH4]+	237.10944	156.8
[M+K]+	258.03878	153.0
[M+H-H2O]+	202.07288	127.1
[M+HCOO]-	264.07382	160.0
[M+CH3COO]-	278.08947	200.7
[M+Na-2H]-	240.05029	147.3
[M]+	219.07507	142.1
[M]-	219.07617	142.1

Literature stripe

literature stripe

Patent stripe

patents stripe