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

6
Annotation Hits: 97
References: 1354
Patents: 415.07983 Da
Monoisotopic Mass: 4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	416.087106	190.3
[M+Na]+	438.069048	196.7
[M-H]-	414.072554	192.8
[M+NH4]+	433.113653	201.0
[M+K]+	454.042988	192.0
[M+H-H2O]+	398.077090	180.3
[M+HCOO]-	460.078031	203.2
[M+CH3COO]-	474.093681	223.4
[M+Na-2H]-	436.054496	190.2
[M]+	415.07928142	192.2
[M]-	415.08037858	192.2

Literature stripe

literature stripe

Patent stripe

patents stripe