CID 209396

19819-18-2

Structural Information

Molecular Formula

C₁₆H₁₄N₂OS

SMILES

C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)C4=CC=CC=C4

InChI

InChI=1S/C16H14N2OS/c19-15-13-11-8-4-5-9-12(11)20-16(13)18-14(17-15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,17,18,19)

InChIKey

CDFWRIZOSNAGCV-UHFFFAOYSA-N

Compound name

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: 4
References: 1
Patents: 282.08267 Da
Monoisotopic Mass: 3.6
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]+	283.08995	160.8
[M+Na]+	305.07189	171.7
[M-H]-	281.07539	166.0
[M+NH4]+	300.11649	178.1
[M+K]+	321.04583	164.5
[M+H-H2O]+	265.07993	153.5
[M+HCOO]-	327.08087	175.1
[M+CH3COO]-	341.09652	172.5
[M+Na-2H]-	303.05734	164.8
[M]+	282.08212	161.4
[M]-	282.08322	161.4

Literature stripe

literature stripe

Patent stripe

patents stripe