CID 341387

81136-41-6

Structural Information

Molecular Formula

C₁₂H₁₄N₂OS

SMILES

CCN1C=NC2=C(C1=O)C3=C(S2)CCCC3

InChI

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

InChIKey

KRHVSDUNLZMMEB-UHFFFAOYSA-N

Compound name

3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 234.08269 Da
Monoisotopic Mass: 2.5
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]+	235.08997	148.7
[M+Na]+	257.07191	160.3
[M-H]-	233.07541	152.3
[M+NH4]+	252.11651	169.2
[M+K]+	273.04585	155.6
[M+H-H2O]+	217.07995	142.4
[M+HCOO]-	279.08089	164.3
[M+CH3COO]-	293.09654	161.9
[M+Na-2H]-	255.05736	152.7
[M]+	234.08214	152.2
[M]-	234.08324	152.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.