CID 515425

Chembl143856

Structural Information

Molecular Formula
C19H18Cl3NO2S
SMILES
CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2Cl)C3=CC=C(S3)Cl)Cl
InChI
InChI=1S/C19H18Cl3NO2S/c1-12-9-14(25-23-12)5-3-2-4-8-24-19-15(20)10-13(11-16(19)21)17-6-7-18(22)26-17/h6-7,9-11H,2-5,8H2,1H3
InChIKey
VCRVAXWDABJACW-UHFFFAOYSA-N
Compound name
5-[5-[2,6-dichloro-4-(5-chlorothiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

429.0124 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.01968 200.1
[M+Na]+ 452.00162 212.3
[M-H]- 428.00512 209.0
[M+NH4]+ 447.04622 213.9
[M+K]+ 467.97556 205.6
[M+H-H2O]+ 412.00966 194.1
[M+HCOO]- 474.01060 205.1
[M+CH3COO]- 488.02625 210.7
[M+Na-2H]- 449.98707 195.0
[M]+ 429.01185 212.3
[M]- 429.01295 212.3
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