CID 3001592

Bdbm2433

Structural Information

Molecular Formula

C₁₃H₁₄N₂OS

SMILES

CC1=CC(=CC=C1)CC2=C(C(=O)NC(=S)N2)C

InChI

InChI=1S/C13H14N2OS/c1-8-4-3-5-10(6-8)7-11-9(2)12(16)15-13(17)14-11/h3-6H,7H2,1-2H3,(H2,14,15,16,17)

InChIKey

IWFDKCRTOJWAKO-UHFFFAOYSA-N

Compound name

5-methyl-6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 246.08269 Da
Monoisotopic Mass: 2.3
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]+	247.08997	153.1
[M+Na]+	269.07191	163.9
[M-H]-	245.07541	155.5
[M+NH4]+	264.11651	167.7
[M+K]+	285.04585	156.2
[M+H-H2O]+	229.07995	145.9
[M+HCOO]-	291.08089	167.6
[M+CH3COO]-	305.09654	188.3
[M+Na-2H]-	267.05736	154.8
[M]+	246.08214	153.0
[M]-	246.08324	153.0

Literature stripe

literature stripe

Patent stripe

patents stripe