CID 515424

Chembl143662

Structural Information

Molecular Formula
C20H21Cl2NO2S
SMILES
CC1=CC=C(S1)C2=CC(=C(C(=C2)Cl)OCCCCCC3=CC(=NO3)C)Cl
InChI
InChI=1S/C20H21Cl2NO2S/c1-13-10-16(25-23-13)6-4-3-5-9-24-20-17(21)11-15(12-18(20)22)19-8-7-14(2)26-19/h7-8,10-12H,3-6,9H2,1-2H3
InChIKey
KYGNSJZUIMNDMU-UHFFFAOYSA-N
Compound name
5-[5-[2,6-dichloro-4-(5-methylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

409.06702 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.07430 197.7
[M+Na]+ 432.05624 209.9
[M-H]- 408.05974 207.9
[M+NH4]+ 427.10084 212.4
[M+K]+ 448.03018 203.3
[M+H-H2O]+ 392.06428 191.4
[M+HCOO]- 454.06522 208.0
[M+CH3COO]- 468.08087 209.2
[M+Na-2H]- 430.04169 193.2
[M]+ 409.06647 210.5
[M]- 409.06757 210.5
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