CID 16228689

N-{[4-(chloromethyl)-1,3-thiazol-2-yl]methyl}benzamide hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₁ClN₂OS

SMILES

C1=CC=C(C=C1)C(=O)NCC2=NC(=CS2)CCl

InChI

InChI=1S/C12H11ClN2OS/c13-6-10-8-17-11(15-10)7-14-12(16)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,16)

InChIKey

JCHXRUVPRYSTPU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 266.02808 Da
Monoisotopic Mass: 2.2
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]+	267.035356	157.5
[M+Na]+	289.017298	166.3
[M-H]-	265.020804	163.4
[M+NH4]+	284.061903	175.7
[M+K]+	304.991238	160.7
[M+H-H2O]+	249.025340	150.8
[M+HCOO]-	311.026281	172.8
[M+CH3COO]-	325.041931	193.3
[M+Na-2H]-	287.002746	159.1
[M]+	266.02753142	161.2
[M]-	266.02862858	161.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.