CID 5288215

S-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-n-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

Structural Information

Molecular Formula
C17H14F4N2O5
SMILES
C[C@](COC1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)O
InChI
InChI=1S/C17H14F4N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1
InChIKey
KJMFOTCDISOHDX-INIZCTEOSA-N
Compound name
(2S)-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

70
Patents

402.0839 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.09118 182.6
[M+Na]+ 425.07312 188.3
[M-H]- 401.07662 183.0
[M+NH4]+ 420.11772 191.4
[M+K]+ 441.04706 180.5
[M+H-H2O]+ 385.08116 176.2
[M+HCOO]- 447.08210 198.8
[M+CH3COO]- 461.09775 214.4
[M+Na-2H]- 423.05857 188.1
[M]+ 402.08335 177.2
[M]- 402.08445 177.2
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