CID 3007747

Chembl167220

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
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

patents stripe