CID 25323219

N-benzyl-2-chloro-n-(4,5-dimethyl-1,3-benzothiazol-2-yl)acetamide

Structural Information

Molecular Formula

C₁₈H₁₇ClN₂OS

SMILES

CC1=C(C2=C(C=C1)SC(=N2)N(CC3=CC=CC=C3)C(=O)CCl)C

InChI

InChI=1S/C18H17ClN2OS/c1-12-8-9-15-17(13(12)2)20-18(23-15)21(16(22)10-19)11-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3

InChIKey

MEGDDPBJSBYRRI-UHFFFAOYSA-N

Compound name

N-benzyl-2-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 344.075 Da
Monoisotopic Mass: 4.9
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]+	345.082276	179.7
[M+Na]+	367.064218	190.1
[M-H]-	343.067724	188.2
[M+NH4]+	362.108823	196.9
[M+K]+	383.038158	184.0
[M+H-H2O]+	327.072260	172.5
[M+HCOO]-	389.073201	194.7
[M+CH3COO]-	403.088851	191.7
[M+Na-2H]-	365.049666	180.4
[M]+	344.07445142	188.1
[M]-	344.07554858	188.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.