CID 57736345

861135-93-5

Structural Information

Molecular Formula

C₈H₁₂ClNS

SMILES

CC(C)(C)C1=NC=C(S1)CCl

InChI

InChI=1S/C8H12ClNS/c1-8(2,3)7-10-5-6(4-9)11-7/h5H,4H2,1-3H3

InChIKey

DOVXRMSPOJNWOJ-UHFFFAOYSA-N

Compound name

2-tert-butyl-5-(chloromethyl)-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 189.0379 Da
Monoisotopic Mass: 3.1
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]+	190.04518	140.2
[M+Na]+	212.02712	150.5
[M-H]-	188.03062	143.3
[M+NH4]+	207.07172	162.5
[M+K]+	228.00106	146.9
[M+H-H2O]+	172.03516	135.6
[M+HCOO]-	234.03610	153.1
[M+CH3COO]-	248.05175	179.7
[M+Na-2H]-	210.01257	142.3
[M]+	189.03735	144.6
[M]-	189.03845	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe