CID 24892822

1010396-29-8

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
2
Annotation Hits

7
References

122
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 191.4
[M+Na]+ 439.04430 201.7
[M-H]- 415.04780 191.1
[M+NH4]+ 434.08890 200.6
[M+K]+ 455.01824 195.1
[M+H-H2O]+ 399.05234 175.6
[M+HCOO]- 461.05328 199.4
[M+CH3COO]- 475.06893 230.5
[M+Na-2H]- 437.02975 191.7
[M]+ 416.05453 185.0
[M]- 416.05563 185.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.