CID 3007756

Chembl166963

Structural Information

Molecular Formula
C18H19NO3S
SMILES
CC1=CC=C(S1)C(=O)CCCOC2=CC=C(C=C2)C3=NCCO3
InChI
InChI=1S/C18H19NO3S/c1-13-4-9-17(23-13)16(20)3-2-11-21-15-7-5-14(6-8-15)18-19-10-12-22-18/h4-9H,2-3,10-12H2,1H3
InChIKey
HCMOVEPNVAIBLN-UHFFFAOYSA-N
Compound name
4-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.10855 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.11583 177.8
[M+Na]+ 352.09777 185.3
[M-H]- 328.10127 187.6
[M+NH4]+ 347.14237 193.2
[M+K]+ 368.07171 182.7
[M+H-H2O]+ 312.10581 170.8
[M+HCOO]- 374.10675 195.5
[M+CH3COO]- 388.12240 204.8
[M+Na-2H]- 350.08322 175.2
[M]+ 329.10800 183.4
[M]- 329.10910 183.4
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.