CID 71529307

4-[(5s)-5-(3,5-dichloro-4-fluoro-phenyl)-5-(trifluoromethyl)-4h-isoxazol-3-yl]-n-(1,1-dioxothietan-3-yl)-2-methyl-benzamide

Structural Information

Molecular Formula
C21H16Cl2F4N2O4S
SMILES
CC1=C(C=CC(=C1)C2=NO[C@@](C2)(C3=CC(=C(C(=C3)Cl)F)Cl)C(F)(F)F)C(=O)NC4CS(=O)(=O)C4
InChI
InChI=1S/C21H16Cl2F4N2O4S/c1-10-4-11(2-3-14(10)19(30)28-13-8-34(31,32)9-13)17-7-20(33-29-17,21(25,26)27)12-5-15(22)18(24)16(23)6-12/h2-6,13H,7-9H2,1H3,(H,28,30)/t20-/m0/s1
InChIKey
YEFZZAUPBVNYLY-FQEVSTJZSA-N
Compound name
4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

538.0144 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.02168 204.0
[M+Na]+ 561.00362 213.7
[M-H]- 537.00712 210.9
[M+NH4]+ 556.04822 208.2
[M+K]+ 576.97756 210.4
[M+H-H2O]+ 521.01166 190.2
[M+HCOO]- 583.01260 204.5
[M+CH3COO]- 597.02825 241.4
[M+Na-2H]- 558.98907 201.9
[M]+ 538.01385 216.0
[M]- 538.01495 216.0
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

patents stripe