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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.16280 191.0
[M+Na]+ 394.14474 198.0
[M-H]- 370.14824 200.6
[M+NH4]+ 389.18934 205.0
[M+K]+ 410.11868 194.7
[M+H-H2O]+ 354.15278 183.7
[M+HCOO]- 416.15372 207.7
[M+CH3COO]- 430.16937 214.7
[M+Na-2H]- 392.13019 186.3
[M]+ 371.15497 198.0
[M]- 371.15607 198.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.