CID 3007756

Chembl166963

Structural Information

Molecular Formula

C₁₈H₁₉NO₃S

SMILES

CC1=CC=C(S1)C(=O)CCCOC2=CC=C(C=C2)C3=NCCO3

InChI

InChI=1S/C18H19NO3S/c1-13-4-9-17(23-13)16(20)3-2-11-21-15-7-5-14(6-8-15)18-19-10-12-22-18/h4-9H,2-3,10-12H2,1H3

InChIKey

HCMOVEPNVAIBLN-UHFFFAOYSA-N

Compound name

4-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 329.10855 Da
Monoisotopic Mass: 3.5
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]+	330.115826	177.8
[M+Na]+	352.097768	185.3
[M-H]-	328.101274	187.6
[M+NH4]+	347.142373	193.2
[M+K]+	368.071708	182.7
[M+H-H2O]+	312.105810	170.8
[M+HCOO]-	374.106751	195.5
[M+CH3COO]-	388.122401	204.8
[M+Na-2H]-	350.083216	175.2
[M]+	329.10800142	183.4
[M]-	329.10909858	183.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.