CID 10783

Clomethiazole

Structural Information

Molecular Formula
C6H8ClNS
SMILES
CC1=C(SC=N1)CCCl
InChI
InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3
InChIKey
PCLITLDOTJTVDJ-UHFFFAOYSA-N
Compound name
5-(2-chloroethyl)-4-methyl-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

859
References

7634
Patents

161.00659 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.013866 129.5
[M+Na]+ 183.995808 140.2
[M-H]- 159.999314 132.5
[M+NH4]+ 179.040413 152.7
[M+K]+ 199.969748 136.8
[M+H-H2O]+ 144.003850 124.8
[M+HCOO]- 206.004791 144.5
[M+CH3COO]- 220.020441 174.1
[M+Na-2H]- 181.981256 131.9
[M]+ 161.00604142 133.8
[M]- 161.00713858 133.8
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