CID 726214

304895-21-4

Structural Information

Molecular Formula

C₁₃H₁₃ClN₂OS

SMILES

CC1=CC=C(C=C1)CC2=CN=C(S2)NC(=O)CCl

InChI

InChI=1S/C13H13ClN2OS/c1-9-2-4-10(5-3-9)6-11-8-15-13(18-11)16-12(17)7-14/h2-5,8H,6-7H2,1H3,(H,15,16,17)

InChIKey

KWRWWLMPBKYRKU-UHFFFAOYSA-N

Compound name

2-chloro-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 280.0437 Da
Monoisotopic Mass: 3.4
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]+	281.050976	162.0
[M+Na]+	303.032918	171.2
[M-H]-	279.036424	168.0
[M+NH4]+	298.077523	179.9
[M+K]+	319.006858	165.4
[M+H-H2O]+	263.040960	155.4
[M+HCOO]-	325.041901	176.9
[M+CH3COO]-	339.057551	197.4
[M+Na-2H]-	301.018366	162.4
[M]+	280.04315142	166.5
[M]-	280.04424858	166.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.