CID 21698297

40982-19-2

Structural Information

Molecular Formula

C₅H₅Cl₂NS

SMILES

CC(C1=CN=C(S1)Cl)Cl

InChI

InChI=1S/C5H5Cl2NS/c1-3(6)4-2-8-5(7)9-4/h2-3H,1H3

InChIKey

NVDTZWLVFVZRCT-UHFFFAOYSA-N

Compound name

2-chloro-5-(1-chloroethyl)-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 180.95198 Da
Monoisotopic Mass: 2.7
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]+	181.95926	131.4
[M+Na]+	203.94120	142.3
[M-H]-	179.94470	134.1
[M+NH4]+	198.98580	153.9
[M+K]+	219.91514	138.2
[M+H-H2O]+	163.94924	127.5
[M+HCOO]-	225.95018	140.6
[M+CH3COO]-	239.96583	176.8
[M+Na-2H]-	201.92665	132.5
[M]+	180.95143	135.4
[M]-	180.95253	135.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe