CID 15956100

Chembl380573

Structural Information

Molecular Formula

C₁₄H₁₁ClN₂O₂S

SMILES

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

InChI

InChI=1S/C14H11ClN2O2S/c15-12-2-1-11(17-14-16-4-6-20-14)7-13(12)19-9-10-3-5-18-8-10/h1-8H,9H2,(H,16,17)

InChIKey

AUOQDOXUXUULLN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 306.02298 Da
Monoisotopic Mass: 4.0
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]+	307.03026	166.5
[M+Na]+	329.01220	177.9
[M-H]-	305.01570	177.3
[M+NH4]+	324.05680	183.8
[M+K]+	344.98614	173.4
[M+H-H2O]+	289.02024	159.9
[M+HCOO]-	351.02118	185.2
[M+CH3COO]-	365.03683	180.1
[M+Na-2H]-	326.99765	168.7
[M]+	306.02243	174.7
[M]-	306.02353	174.7

Literature stripe

literature stripe

Patent stripe

patents stripe