2406205-67-0 (C20H19ClF2N2O3)

Structural Information

Molecular Formula

SMILES

CCC[C@H]([C@H](C1=C(C(=CC=C1)F)Cl)O)NC(=O)C2=C3CC(=O)NC3=C(C=C2)F

InChI

InChI=1S/C20H19ClF2N2O3/c1-2-4-15(19(27)11-5-3-6-13(22)17(11)21)24-20(28)10-7-8-14(23)18-12(10)9-16(26)25-18/h3,5-8,15,19,27H,2,4,9H2,1H3,(H,24,28)(H,25,26)/t15-,19+/m1/s1

InChIKey

HWICWPFLZWBPLD-BEFAXECRSA-N

Compound name

N-[(1S,2R)-1-(2-chloro-3-fluorophenyl)-1-hydroxypentan-2-yl]-7-fluoro-2-oxo-1,3-dihydroindole-4-carboxamide

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]+	409.112496	192.5
[M+Na]+	431.094438	199.7
[M-H]-	407.097944	193.7
[M+NH4]+	426.139043	204.0
[M+K]+	447.068378	192.3
[M+H-H2O]+	391.102480	184.0
[M+HCOO]-	453.103421	202.0
[M+CH3COO]-	467.119071	222.3
[M+Na-2H]-	429.079886	188.2
[M]+	408.10467142	191.3
[M]-	408.10576858	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.112496

192.5

[M+Na]+

431.094438

199.7

[M-H]-

407.097944

193.7

[M+NH4]+

426.139043

204.0

[M+K]+

447.068378

192.3

[M+H-H2O]+

391.102480

184.0

[M+HCOO]-

453.103421

202.0

[M+CH3COO]-

467.119071

222.3

[M+Na-2H]-

429.079886

188.2

[M]+

408.10467142

191.3

[M]-

408.10576858

191.3

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

2406205-67-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe