CID 15956095

Chembl202186

Structural Information

Molecular Formula

C₁₇H₂₂N₂OS

SMILES

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

InChI

InChI=1S/C17H22N2OS/c1-12(2)7-9-20-16-11-14(5-6-15(16)13(3)4)19-17-18-8-10-21-17/h5-8,10-11,13H,9H2,1-4H3,(H,18,19)

InChIKey

UGQMWRMKOZLIEJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 302.1453 Da
Monoisotopic Mass: 5.4
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	173.1
[M+Na]+	325.13452	179.5
[M-H]-	301.13802	178.7
[M+NH4]+	320.17912	189.2
[M+K]+	341.10846	175.0
[M+H-H2O]+	285.14256	165.2
[M+HCOO]-	347.14350	190.3
[M+CH3COO]-	361.15915	206.5
[M+Na-2H]-	323.11997	171.0
[M]+	302.14475	176.5
[M]-	302.14585	176.5

Literature stripe

literature stripe

Patent stripe

patents stripe