PubChemLite - Schembl16871621 (C17H13ClF4N2O5)

Structural Information

Molecular Formula

SMILES

C[C@@](COC1=CC(=C(C=C1)Cl)F)(C(=O)NC2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)O

InChI

InChI=1S/C17H13ClF4N2O5/c1-16(26,8-29-10-3-4-12(18)13(19)7-10)15(25)23-9-2-5-14(24(27)28)11(6-9)17(20,21)22/h2-7,26H,8H2,1H3,(H,23,25)/t16-/m1/s1

InChIKey

LVWMWYCDQNZFKV-MRXNPFEDSA-N

Compound name

(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]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]+	437.05220	188.4
[M+Na]+	459.03414	195.4
[M-H]-	435.03764	189.0
[M+NH4]+	454.07874	197.0
[M+K]+	475.00808	186.3
[M+H-H2O]+	419.04218	183.2
[M+HCOO]-	481.04312	200.3
[M+CH3COO]-	495.05877	219.2
[M+Na-2H]-	457.01959	192.9
[M]+	436.04437	186.0
[M]-	436.04547	186.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.05220

188.4

[M+Na]+

459.03414

195.4

[M-H]-

435.03764

189.0

[M+NH4]+

454.07874

197.0

[M+K]+

475.00808

186.3

[M+H-H2O]+

419.04218

183.2

[M+HCOO]-

481.04312

200.3

[M+CH3COO]-

495.05877

219.2

[M+Na-2H]-

457.01959

192.9

[M]+

436.04437

186.0

[M]-

436.04547

186.0

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

Schembl16871621

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe