CID 3777220

N-{4-[4-(butan-2-yl)phenyl]-1,3-thiazol-2-yl}-2-chloroacetamide

Structural Information

Molecular Formula

C₁₅H₁₇ClN₂OS

SMILES

CCC(C)C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)CCl

InChI

InChI=1S/C15H17ClN2OS/c1-3-10(2)11-4-6-12(7-5-11)13-9-20-15(17-13)18-14(19)8-16/h4-7,9-10H,3,8H2,1-2H3,(H,17,18,19)

InChIKey

VKAVIHUIDOZMNU-UHFFFAOYSA-N

Compound name

N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-2-chloroacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 308.075 Da
Monoisotopic Mass: 4.4
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]+	309.082276	170.9
[M+Na]+	331.064218	178.8
[M-H]-	307.067724	176.7
[M+NH4]+	326.108823	187.6
[M+K]+	347.038158	173.1
[M+H-H2O]+	291.072260	164.1
[M+HCOO]-	353.073201	184.2
[M+CH3COO]-	367.088851	204.2
[M+Na-2H]-	329.049666	169.3
[M]+	308.07445142	175.6
[M]-	308.07554858	175.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.