CID 3007748

Chembl352397

Structural Information

Molecular Formula
C19H21NO3S
SMILES
CC1=C(SC=C1)C(=O)CCCCOC2=CC=C(C=C2)C3=NCCO3
InChI
InChI=1S/C19H21NO3S/c1-14-9-13-24-18(14)17(21)4-2-3-11-22-16-7-5-15(6-8-16)19-20-10-12-23-19/h5-9,13H,2-4,10-12H2,1H3
InChIKey
ORIAAICSAXSLOH-UHFFFAOYSA-N
Compound name
5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(3-methylthiophen-2-yl)pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.1242 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.13148 182.2
[M+Na]+ 366.11342 189.3
[M-H]- 342.11692 191.8
[M+NH4]+ 361.15802 197.1
[M+K]+ 382.08736 186.5
[M+H-H2O]+ 326.12146 175.0
[M+HCOO]- 388.12240 199.6
[M+CH3COO]- 402.13805 207.7
[M+Na-2H]- 364.09887 179.1
[M]+ 343.12365 188.1
[M]- 343.12475 188.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.