PubChemLite - (2s)-2-hydroxy-2-methyl-n-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide (C17H10F8N2O5)

Structural Information

Molecular Formula

SMILES

C[C@](COC1=C(C(=C(C(=C1F)F)F)F)F)(C(=O)NC2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)O

InChI

InChI=1S/C17H10F8N2O5/c1-16(29,5-32-14-12(21)10(19)9(18)11(20)13(14)22)15(28)26-6-2-3-8(27(30)31)7(4-6)17(23,24)25/h2-4,29H,5H2,1H3,(H,26,28)/t16-/m0/s1

InChIKey

MMNRWNREMUMYQG-INIZCTEOSA-N

Compound name

(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(2,3,4,5,6-pentafluorophenoxy)propanamide

Related CIDs

2D Structure

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]+	475.05348	194.2
[M+Na]+	497.03542	203.4
[M-H]-	473.03892	190.7
[M+NH4]+	492.08002	200.7
[M+K]+	513.00936	194.4
[M+H-H2O]+	457.04346	184.7
[M+HCOO]-	519.04440	205.8
[M+CH3COO]-	533.06005	230.4
[M+Na-2H]-	495.02087	194.8
[M]+	474.04565	185.2
[M]-	474.04675	185.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.05348

194.2

[M+Na]+

497.03542

203.4

[M-H]-

473.03892

190.7

[M+NH4]+

492.08002

200.7

[M+K]+

513.00936

194.4

[M+H-H2O]+

457.04346

184.7

[M+HCOO]-

519.04440

205.8

[M+CH3COO]-

533.06005

230.4

[M+Na-2H]-

495.02087

194.8

[M]+

474.04565

185.2

[M]-

474.04675

185.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(2s)-2-hydroxy-2-methyl-n-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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