CID 24892822

S-23

Structural Information

Molecular Formula
C18H13ClF4N2O3
SMILES
C[C@](COC1=CC(=C(C=C1)Cl)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O
InChI
InChI=1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1
InChIKey
SSFVOEAXHZGTRJ-KRWDZBQOSA-N
Compound name
(2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

134
Patents

416.05508 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.06236 188.9
[M+Na]+ 439.04430 196.9
[M+NH4]+ 434.08890 188.7
[M+K]+ 455.01824 188.9
[M-H]- 415.04780 178.5
[M+Na-2H]- 437.02975 189.2
[M]+ 416.05453 186.3
[M]- 416.05563 186.3
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