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
7
Annotation Hits

4524
References

91805
Patents

220.10342 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.110696 147.4
[M+Na]+ 243.092638 154.4
[M-H]- 219.096144 152.7
[M+NH4]+ 238.137243 165.0
[M+K]+ 259.066578 150.1
[M+H-H2O]+ 203.100680 139.9
[M+HCOO]- 265.101621 164.2
[M+CH3COO]- 279.117271 159.4
[M+Na-2H]- 241.078086 150.6
[M]+ 220.10287142 145.7
[M]- 220.10396858 145.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe