CID 6866423

60458-57-3

Structural Information

Molecular Formula

C₁₅H₁₆N₄OS

SMILES

CC1=CC(=NC(=N1)SCC(=O)N/N=C/C2=CC=CC=C2)C

InChI

InChI=1S/C15H16N4OS/c1-11-8-12(2)18-15(17-11)21-10-14(20)19-16-9-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,19,20)/b16-9+

InChIKey

OXOSOESPSBUVIL-CXUHLZMHSA-N

Compound name

N-[(E)-benzylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 300.1045 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]+	301.111776	168.8
[M+Na]+	323.093718	176.3
[M-H]-	299.097224	174.3
[M+NH4]+	318.138323	181.9
[M+K]+	339.067658	171.1
[M+H-H2O]+	283.101760	159.2
[M+HCOO]-	345.102701	188.2
[M+CH3COO]-	359.118351	208.5
[M+Na-2H]-	321.079166	172.6
[M]+	300.10395142	171.8
[M]-	300.10504858	171.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.