CID 81963

7460-59-5

Structural Information

Molecular Formula

C₆H₇ClN₂OS

SMILES

CC(=O)NC1=NC(=CS1)CCl

InChI

InChI=1S/C6H7ClN2OS/c1-4(10)8-6-9-5(2-7)3-11-6/h3H,2H2,1H3,(H,8,9,10)

InChIKey

NBUKMHXINQOFDI-UHFFFAOYSA-N

Compound name

N-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 281
Patents: 189.99677 Da
Monoisotopic Mass: 0.9
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]+	191.004046	137.1
[M+Na]+	212.985988	146.7
[M-H]-	188.989494	140.1
[M+NH4]+	208.030593	158.5
[M+K]+	228.959928	143.3
[M+H-H2O]+	172.994030	131.9
[M+HCOO]-	234.994971	152.5
[M+CH3COO]-	249.010621	179.9
[M+Na-2H]-	210.971436	139.0
[M]+	189.99622142	140.7
[M]-	189.99731858	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe