CID 15956092

Chembl202620

Structural Information

Molecular Formula

C₁₄H₁₅ClN₂OS

SMILES

CC(=CCOC1=C(C=CC(=C1)NC2=NC=CS2)Cl)C

InChI

InChI=1S/C14H15ClN2OS/c1-10(2)5-7-18-13-9-11(3-4-12(13)15)17-14-16-6-8-19-14/h3-6,8-9H,7H2,1-2H3,(H,16,17)

InChIKey

UHBCANCRLOZSNP-UHFFFAOYSA-N

Compound name

N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-1,3-thiazol-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 294.05936 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]+	295.06664	166.4
[M+Na]+	317.04858	175.1
[M-H]-	293.05208	172.3
[M+NH4]+	312.09318	183.7
[M+K]+	333.02252	169.1
[M+H-H2O]+	277.05662	159.6
[M+HCOO]-	339.05756	181.0
[M+CH3COO]-	353.07321	200.4
[M+Na-2H]-	315.03403	166.3
[M]+	294.05881	171.2
[M]-	294.05991	171.2

Literature stripe

literature stripe

Patent stripe

patents stripe