CID 515422

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

Structural Information

Molecular Formula
C21H23Cl2NO2S
SMILES
CC1=C(SC(=C1)C2=CC(=C(C(=C2)Cl)OCCCCCC3=CC(=NO3)C)Cl)C
InChI
InChI=1S/C21H23Cl2NO2S/c1-13-9-20(27-15(13)3)16-11-18(22)21(19(23)12-16)25-8-6-4-5-7-17-10-14(2)24-26-17/h9-12H,4-8H2,1-3H3
InChIKey
ZZFBXNVOPXFAIZ-UHFFFAOYSA-N
Compound name
5-[5-[2,6-dichloro-4-(4,5-dimethylthiophen-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.08264 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.08992 202.1
[M+Na]+ 446.07186 214.6
[M-H]- 422.07536 212.4
[M+NH4]+ 441.11646 216.5
[M+K]+ 462.04580 207.9
[M+H-H2O]+ 406.07990 195.9
[M+HCOO]- 468.08084 212.0
[M+CH3COO]- 482.09649 213.5
[M+Na-2H]- 444.05731 196.5
[M]+ 423.08209 215.6
[M]- 423.08319 215.6
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

No patent data available for this compound.