CID 12082259

Arhalofenate

Structural Information

Molecular Formula
C19H17ClF3NO4
SMILES
CC(=O)NCCOC(=O)[C@@H](C1=CC=C(C=C1)Cl)OC2=CC=CC(=C2)C(F)(F)F
InChI
InChI=1S/C19H17ClF3NO4/c1-12(25)24-9-10-27-18(26)17(13-5-7-15(20)8-6-13)28-16-4-2-3-14(11-16)19(21,22)23/h2-8,11,17H,9-10H2,1H3,(H,24,25)/t17-/m1/s1
InChIKey
BJBCSGQLZQGGIQ-QGZVFWFLSA-N
Compound name
2-acetamidoethyl (2R)-2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

97
References

1130
Patents

415.07983 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.08711 190.3
[M+Na]+ 438.06905 196.7
[M-H]- 414.07255 192.8
[M+NH4]+ 433.11365 201.0
[M+K]+ 454.04299 192.0
[M+H-H2O]+ 398.07709 180.3
[M+HCOO]- 460.07803 203.2
[M+CH3COO]- 474.09368 223.4
[M+Na-2H]- 436.05450 190.2
[M]+ 415.07928 192.2
[M]- 415.08038 192.2
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