CID 515423

Chembl140008

Structural Information

Molecular Formula
C19H19Cl2NO2S
SMILES
CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2Cl)C3=CSC=C3)Cl
InChI
InChI=1S/C19H19Cl2NO2S/c1-13-9-16(24-22-13)5-3-2-4-7-23-19-17(20)10-15(11-18(19)21)14-6-8-25-12-14/h6,8-12H,2-5,7H2,1H3
InChIKey
SSFUBYYUOSWMNW-UHFFFAOYSA-N
Compound name
5-[5-(2,6-dichloro-4-thiophen-3-ylphenoxy)pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

395.05136 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.05864 193.2
[M+Na]+ 418.04058 205.1
[M-H]- 394.04408 203.2
[M+NH4]+ 413.08518 208.2
[M+K]+ 434.01452 198.7
[M+H-H2O]+ 378.04862 186.8
[M+HCOO]- 440.04956 203.8
[M+CH3COO]- 454.06521 204.8
[M+Na-2H]- 416.02603 189.8
[M]+ 395.05081 205.3
[M]- 395.05191 205.3
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