CID 3001445

Chembl289254

Structural Information

Molecular Formula

C₁₅H₁₂N₂OS

SMILES

C1=CC=C2C(=C1)C=CC=C2CC3=CC(=O)NC(=S)N3

InChI

InChI=1S/C15H12N2OS/c18-14-9-12(16-15(19)17-14)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-7,9H,8H2,(H2,16,17,18,19)

InChIKey

SUFAJIYQOMLSRX-UHFFFAOYSA-N

Compound name

6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 268.06705 Da
Monoisotopic Mass: 2.8
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]+	269.07433	157.4
[M+Na]+	291.05627	168.0
[M-H]-	267.05977	160.3
[M+NH4]+	286.10087	171.7
[M+K]+	307.03021	159.3
[M+H-H2O]+	251.06431	149.8
[M+HCOO]-	313.06525	171.3
[M+CH3COO]-	327.08090	168.5
[M+Na-2H]-	289.04172	162.5
[M]+	268.06650	156.5
[M]-	268.06760	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe