CID 135538711

7-cn-acyclic-7-deaza-dg

Structural Information

Molecular Formula

C₁₀H₁₁N₅O₃

SMILES

C1=C(C2=C(N1COCCO)N=C(NC2=O)N)C#N

InChI

InChI=1S/C10H11N5O3/c11-3-6-4-15(5-18-2-1-16)8-7(6)9(17)14-10(12)13-8/h4,16H,1-2,5H2,(H3,12,13,14,17)

InChIKey

YTXJFKGPFBCZAQ-UHFFFAOYSA-N

Compound name

2-amino-7-(2-hydroxyethoxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 249.08618 Da
Monoisotopic Mass: -1.9
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]+	250.093456	152.3
[M+Na]+	272.075398	164.0
[M-H]-	248.078904	149.9
[M+NH4]+	267.120003	164.9
[M+K]+	288.049338	159.4
[M+H-H2O]+	232.083440	137.6
[M+HCOO]-	294.084381	168.8
[M+CH3COO]-	308.100031	202.1
[M+Na-2H]-	270.060846	156.4
[M]+	249.08563142	148.8
[M]-	249.08672858	148.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.