CID 12082255

Mbx-102 acid

Structural Information

Molecular Formula
C15H10ClF3O3
SMILES
C1=CC(=CC(=C1)O[C@H](C2=CC=C(C=C2)Cl)C(=O)O)C(F)(F)F
InChI
InChI=1S/C15H10ClF3O3/c16-11-6-4-9(5-7-11)13(14(20)21)22-12-3-1-2-10(8-12)15(17,18)19/h1-8,13H,(H,20,21)/t13-/m1/s1
InChIKey
DDTQLPXXNHLBAB-CYBMUJFWSA-N
Compound name
(2R)-2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

30
Patents

330.02707 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.03435 165.8
[M+Na]+ 353.01629 174.5
[M-H]- 329.01979 167.5
[M+NH4]+ 348.06089 179.7
[M+K]+ 368.99023 168.9
[M+H-H2O]+ 313.02433 157.1
[M+HCOO]- 375.02527 178.0
[M+CH3COO]- 389.04092 203.3
[M+Na-2H]- 351.00174 167.9
[M]+ 330.02652 165.1
[M]- 330.02762 165.1
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