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]+	409.11250	192.5
[M+Na]+	431.09444	199.7
[M-H]-	407.09794	193.7
[M+NH4]+	426.13904	204.0
[M+K]+	447.06838	192.3
[M+H-H2O]+	391.10248	184.0
[M+HCOO]-	453.10342	202.0
[M+CH3COO]-	467.11907	222.3
[M+Na-2H]-	429.07989	188.2
[M]+	408.10467	191.3
[M]-	408.10577	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.11250

192.5

[M+Na]+

431.09444

199.7

[M-H]-

407.09794

193.7

[M+NH4]+

426.13904

204.0

[M+K]+

447.06838

192.3

[M+H-H2O]+

391.10248

184.0

[M+HCOO]-

453.10342

202.0

[M+CH3COO]-

467.11907

222.3

[M+Na-2H]-

429.07989

188.2

[M]+

408.10467

191.3

[M]-

408.10577

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