PubChemLite - Chembl207793 (C21H13ClF3NO2)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@]12C3=C(C=CC(=C3)Cl)NC2=O)C4=CC=C(O4)C5=CC(=CC=C5)C(F)(F)F

InChI

InChI=1S/C21H13ClF3NO2/c22-13-4-5-16-14(9-13)20(19(27)26-16)10-15(20)18-7-6-17(28-18)11-2-1-3-12(8-11)21(23,24)25/h1-9,15H,10H2,(H,26,27)/t15-,20-/m1/s1

InChIKey

LVSLNMOADOFLKW-FOIQADDNSA-N

Compound name

(2'S,3S)-5-chloro-2'-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

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]+	404.06598	182.0
[M+Na]+	426.04792	195.5
[M-H]-	402.05142	190.3
[M+NH4]+	421.09252	192.9
[M+K]+	442.02186	187.8
[M+H-H2O]+	386.05596	173.9
[M+HCOO]-	448.05690	192.7
[M+CH3COO]-	462.07255	192.5
[M+Na-2H]-	424.03337	182.6
[M]+	403.05815	184.4
[M]-	403.05925	184.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.06598

182.0

[M+Na]+

426.04792

195.5

[M-H]-

402.05142

190.3

[M+NH4]+

421.09252

192.9

[M+K]+

442.02186

187.8

[M+H-H2O]+

386.05596

173.9

[M+HCOO]-

448.05690

192.7

[M+CH3COO]-

462.07255

192.5

[M+Na-2H]-

424.03337

182.6

[M]+

403.05815

184.4

[M]-

403.05925

184.4

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

Chembl207793

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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