CID 2815049

40277-50-7

Structural Information

Molecular Formula

C₁₂H₁₄N₂OS

SMILES

CCOC1=C2C3=C(CCCC3)SC2=NC=N1

InChI

InChI=1S/C12H14N2OS/c1-2-15-11-10-8-5-3-4-6-9(8)16-12(10)14-7-13-11/h7H,2-6H2,1H3

InChIKey

WZUOYNVFYMFJPS-UHFFFAOYSA-N

Compound name

4-ethoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 234.08269 Da
Monoisotopic Mass: 3.5
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]+	235.089966	148.6
[M+Na]+	257.071908	159.0
[M-H]-	233.075414	151.7
[M+NH4]+	252.116513	168.8
[M+K]+	273.045848	155.0
[M+H-H2O]+	217.079950	141.9
[M+HCOO]-	279.080891	164.1
[M+CH3COO]-	293.096541	161.4
[M+Na-2H]-	255.057356	153.3
[M]+	234.08214142	152.4
[M]-	234.08323858	152.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.