CID 490094

Chembl154353

Structural Information

Molecular Formula
C18H20ClNO2S
SMILES
C1COC(=N1)C2=CC=C(C=C2)OCCCCCC3=CC=C(S3)Cl
InChI
InChI=1S/C18H20ClNO2S/c19-17-10-9-16(23-17)4-2-1-3-12-21-15-7-5-14(6-8-15)18-20-11-13-22-18/h5-10H,1-4,11-13H2
InChIKey
FNKXCZWQZLDMLB-UHFFFAOYSA-N
Compound name
2-[4-[5-(5-chlorothiophen-2-yl)pentoxy]phenyl]-4,5-dihydro-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

349.09033 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.09761 182.7
[M+Na]+ 372.07955 191.2
[M-H]- 348.08305 192.1
[M+NH4]+ 367.12415 198.4
[M+K]+ 388.05349 186.5
[M+H-H2O]+ 332.08759 175.8
[M+HCOO]- 394.08853 196.3
[M+CH3COO]- 408.10418 194.1
[M+Na-2H]- 370.06500 180.3
[M]+ 349.08978 190.0
[M]- 349.09088 190.0
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