CID 17759602

Isoxazole carboxylic acid, 19

Structural Information

Molecular Formula
C23H19F4NO3
SMILES
C1CCC(CC1)C2=C(C=CC(=C2)C3=CC(=C(C=C3)F)C(F)(F)F)C4=CC(=NO4)C(=O)O
InChI
InChI=1S/C23H19F4NO3/c24-19-9-7-15(11-18(19)23(25,26)27)14-6-8-16(21-12-20(22(29)30)28-31-21)17(10-14)13-4-2-1-3-5-13/h6-13H,1-5H2,(H,29,30)
InChIKey
WDHWIVUIANFBPK-UHFFFAOYSA-N
Compound name
5-[2-cyclohexyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-1,2-oxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

3
Patents

433.1301 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.13738 200.5
[M+Na]+ 456.11932 207.2
[M-H]- 432.12282 206.1
[M+NH4]+ 451.16392 207.8
[M+K]+ 472.09326 201.4
[M+H-H2O]+ 416.12736 187.6
[M+HCOO]- 478.12830 210.9
[M+CH3COO]- 492.14395 224.7
[M+Na-2H]- 454.10477 196.7
[M]+ 433.12955 193.4
[M]- 433.13065 193.4
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