CID 3054027

Brn 1006886

Structural Information

Molecular Formula

C₁₇H₁₆N₂OS

SMILES

CC1CCC2=C(C1)C3=C(S2)N=C(NC3=O)C4=CC=CC=C4

InChI

InChI=1S/C17H16N2OS/c1-10-7-8-13-12(9-10)14-16(20)18-15(19-17(14)21-13)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,18,19,20)

InChIKey

DIBARRHRXMPWSM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 296.09833 Da
Monoisotopic Mass: 3.8
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]+	297.105606	165.9
[M+Na]+	319.087548	177.1
[M-H]-	295.091054	171.3
[M+NH4]+	314.132153	182.9
[M+K]+	335.061488	169.7
[M+H-H2O]+	279.095590	158.6
[M+HCOO]-	341.096531	179.8
[M+CH3COO]-	355.112181	177.5
[M+Na-2H]-	317.072996	168.7
[M]+	296.09778142	167.2
[M]-	296.09887858	167.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.