CID 5707

Xylazine

Structural Information

Molecular Formula

C₁₂H₁₆N₂S

SMILES

CC1=C(C(=CC=C1)C)NC2=NCCCS2

InChI

InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)

InChIKey

BPICBUSOMSTKRF-UHFFFAOYSA-N

Compound name

N-(2,6-dimethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 4515
References: 95976
Patents: 220.10342 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]+	221.11070	147.4
[M+Na]+	243.09264	154.4
[M-H]-	219.09614	152.7
[M+NH4]+	238.13724	165.0
[M+K]+	259.06658	150.1
[M+H-H2O]+	203.10068	139.9
[M+HCOO]-	265.10162	164.2
[M+CH3COO]-	279.11727	159.4
[M+Na-2H]-	241.07809	150.6
[M]+	220.10287	145.7
[M]-	220.10397	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe