CID 3007274

2,2-dichloro-n-[3-[3-(2,6-dichlorophenyl)isoxazol-5-yl]-4-morpholinosulfonyl-phenyl]acetamide

Structural Information

Molecular Formula
C21H17Cl4N3O5S
SMILES
C1COCCN1S(=O)(=O)C2=C(C=C(C=C2)NC(=O)C(Cl)Cl)C3=CC(=NO3)C4=C(C=CC=C4Cl)Cl
InChI
InChI=1S/C21H17Cl4N3O5S/c22-14-2-1-3-15(23)19(14)16-11-17(33-27-16)13-10-12(26-21(29)20(24)25)4-5-18(13)34(30,31)28-6-8-32-9-7-28/h1-5,10-11,20H,6-9H2,(H,26,29)
InChIKey
XXGQXMFAJDVIJG-UHFFFAOYSA-N
Compound name
2,2-dichloro-N-[3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-morpholin-4-ylsulfonylphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.9643 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.97158 218.7
[M+Na]+ 585.95352 225.1
[M-H]- 561.95702 227.3
[M+NH4]+ 580.99812 221.2
[M+K]+ 601.92746 222.6
[M+H-H2O]+ 545.96156 211.2
[M+HCOO]- 607.96250 209.9
[M+CH3COO]- 621.97815 224.1
[M+Na-2H]- 583.93897 214.7
[M]+ 562.96375 223.9
[M]- 562.96485 223.9
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.