CID 15956094

Chembl202174

Structural Information

Molecular Formula

C₁₇H₂₂N₂OS

SMILES

CCCC1=C(C=C(C=C1)NC2=NC=CS2)OCC=C(C)C

InChI

InChI=1S/C17H22N2OS/c1-4-5-14-6-7-15(19-17-18-9-11-21-17)12-16(14)20-10-8-13(2)3/h6-9,11-12H,4-5,10H2,1-3H3,(H,18,19)

InChIKey

URGUSGQRIDRLFF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 302.1453 Da
Monoisotopic Mass: 5.6
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]+	303.15258	172.7
[M+Na]+	325.13452	179.4
[M-H]-	301.13802	178.1
[M+NH4]+	320.17912	188.8
[M+K]+	341.10846	174.3
[M+H-H2O]+	285.14256	164.6
[M+HCOO]-	347.14350	190.9
[M+CH3COO]-	361.15915	205.6
[M+Na-2H]-	323.11997	171.6
[M]+	302.14475	176.6
[M]-	302.14585	176.6

Literature stripe

literature stripe

Patent stripe

patents stripe