CID 3000472

6sh-pur-2-one 7,9-dideaza acycl-nuc

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₃S

SMILES

C1CC2=C(C1)N(C(=O)NC2=S)COCCO

InChI

InChI=1S/C10H14N2O3S/c13-4-5-15-6-12-8-3-1-2-7(8)9(16)11-10(12)14/h13H,1-6H2,(H,11,14,16)

InChIKey

HTNKTSQKAHKYLD-UHFFFAOYSA-N

Compound name

1-(2-hydroxyethoxymethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 242.07251 Da
Monoisotopic Mass: -0.3
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]+	243.079786	150.7
[M+Na]+	265.061728	160.5
[M-H]-	241.065234	150.4
[M+NH4]+	260.106333	168.2
[M+K]+	281.035668	155.6
[M+H-H2O]+	225.069770	144.9
[M+HCOO]-	287.070711	164.5
[M+CH3COO]-	301.086361	184.3
[M+Na-2H]-	263.047176	152.1
[M]+	242.07196142	153.0
[M]-	242.07305858	153.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.