CID 15956104

Chembl383043

Structural Information

Molecular Formula

C₁₄H₁₁ClN₂OS₂

SMILES

C1=CC(=C(C=C1NC2=NC=CS2)OCC3=CSC=C3)Cl

InChI

InChI=1S/C14H11ClN2OS2/c15-12-2-1-11(17-14-16-4-6-20-14)7-13(12)18-8-10-3-5-19-9-10/h1-7,9H,8H2,(H,16,17)

InChIKey

HPPCLGIBLVSKCU-UHFFFAOYSA-N

Compound name

N-[4-chloro-3-(thiophen-3-ylmethoxy)phenyl]-1,3-thiazol-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 322.00012 Da
Monoisotopic Mass: 4.6
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]+	323.00740	169.2
[M+Na]+	344.98934	181.5
[M-H]-	320.99284	179.5
[M+NH4]+	340.03394	187.8
[M+K]+	360.96328	174.6
[M+H-H2O]+	304.99738	163.5
[M+HCOO]-	366.99832	183.4
[M+CH3COO]-	381.01397	182.3
[M+Na-2H]-	342.97479	169.2
[M]+	321.99957	176.6
[M]-	322.00067	176.6

Literature stripe

literature stripe

Patent stripe

patents stripe