CID 490090

Chembl154511

Structural Information

Molecular Formula
C18H18ClNO3S
SMILES
C1COC(=N1)C2=CC=C(C=C2)OCCCCC(=O)C3=CC=C(S3)Cl
InChI
InChI=1S/C18H18ClNO3S/c19-17-9-8-16(24-17)15(21)3-1-2-11-22-14-6-4-13(5-7-14)18-20-10-12-23-18/h4-9H,1-3,10-12H2
InChIKey
IUSSDDDRONVHBY-UHFFFAOYSA-N
Compound name
1-(5-chlorothiophen-2-yl)-5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

363.06958 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.07686 185.8
[M+Na]+ 386.05880 193.9
[M-H]- 362.06230 195.5
[M+NH4]+ 381.10340 200.7
[M+K]+ 402.03274 189.7
[M+H-H2O]+ 346.06684 179.1
[M+HCOO]- 408.06778 198.8
[M+CH3COO]- 422.08343 196.9
[M+Na-2H]- 384.04425 182.6
[M]+ 363.06903 193.3
[M]- 363.07013 193.3
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