CID 15956108

Chembl202406

Structural Information

Molecular Formula

C₁₆H₁₃ClN₂OS

SMILES

C1=CC=C(C=C1)COC2=C(C=CC(=C2)NC3=NC=CS3)Cl

InChI

InChI=1S/C16H13ClN2OS/c17-14-7-6-13(19-16-18-8-9-21-16)10-15(14)20-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,19)

InChIKey

IFOPEOWICZLRQG-UHFFFAOYSA-N

Compound name

N-(4-chloro-3-phenylmethoxyphenyl)-1,3-thiazol-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 316.0437 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]+	317.05098	169.4
[M+Na]+	339.03292	178.9
[M-H]-	315.03642	178.4
[M+NH4]+	334.07752	185.5
[M+K]+	355.00686	172.0
[M+H-H2O]+	299.04096	161.5
[M+HCOO]-	361.04190	185.8
[M+CH3COO]-	375.05755	181.4
[M+Na-2H]-	337.01837	171.9
[M]+	316.04315	174.0
[M]-	316.04425	174.0

Literature stripe

literature stripe

Patent stripe

patents stripe