CID 15954782

5-[5-[2,6-dichloro-4-(3-chloro-2-thienyl)phenoxy]pentyl]-3-methyl-isoxazole

Structural Information

Molecular Formula
C19H18Cl3NO2S
SMILES
CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2Cl)C3=C(C=CS3)Cl)Cl
InChI
InChI=1S/C19H18Cl3NO2S/c1-12-9-14(25-23-12)5-3-2-4-7-24-18-16(21)10-13(11-17(18)22)19-15(20)6-8-26-19/h6,8-11H,2-5,7H2,1H3
InChIKey
RRRWDJDNYCMIAK-UHFFFAOYSA-N
Compound name
5-[5-[2,6-dichloro-4-(3-chlorothiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.0124 Da
Monoisotopic Mass

7.0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.