CID 3011807

1-pentanone, 5-[4-(4-ethyl-4,5-dihydro-2-oxazolyl)phenoxy]-1-(5-methyl-2-thienyl)-

Structural Information

Molecular Formula

C₂₁H₂₅NO₃S

SMILES

CCC1COC(=N1)C2=CC=C(C=C2)OCCCCC(=O)C3=CC=C(S3)C

InChI

InChI=1S/C21H25NO3S/c1-3-17-14-25-21(22-17)16-8-10-18(11-9-16)24-13-5-4-6-19(23)20-12-7-15(2)26-20/h7-12,17H,3-6,13-14H2,1-2H3

InChIKey

FYDFJTNFIRSRLE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 371.15552 Da
Monoisotopic Mass: 4.8
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]+	372.162796	191.0
[M+Na]+	394.144738	198.0
[M-H]-	370.148244	200.6
[M+NH4]+	389.189343	205.0
[M+K]+	410.118678	194.7
[M+H-H2O]+	354.152780	183.7
[M+HCOO]-	416.153721	207.7
[M+CH3COO]-	430.169371	214.7
[M+Na-2H]-	392.130186	186.3
[M]+	371.15497142	198.0
[M]-	371.15606858	198.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.