CID 49767421

Schembl12633817

Structural Information

Molecular Formula

C₁₆H₁₉N₃OS

SMILES

CN(C)C1=NC(=NC(=C1)C=C)SCC2=CC=C(C=C2)OC

InChI

InChI=1S/C16H19N3OS/c1-5-13-10-15(19(2)3)18-16(17-13)21-11-12-6-8-14(20-4)9-7-12/h5-10H,1,11H2,2-4H3

InChIKey

ZBLUXKPBGJTRFJ-UHFFFAOYSA-N

Compound name

6-ethenyl-2-[(4-methoxyphenyl)methylsulfanyl]-N,N-dimethylpyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 301.12488 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]+	302.13216	169.8
[M+Na]+	324.11410	178.2
[M-H]-	300.11760	175.5
[M+NH4]+	319.15870	183.5
[M+K]+	340.08804	173.5
[M+H-H2O]+	284.12214	160.4
[M+HCOO]-	346.12308	187.6
[M+CH3COO]-	360.13873	209.8
[M+Na-2H]-	322.09955	171.6
[M]+	301.12433	175.1
[M]-	301.12543	175.1

Literature stripe

literature stripe

Patent stripe

patents stripe