PubChemLite - Schembl4428920 (C20H20ClF2N3O2)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@@H]1NC(=O)CNC(=O)C2=CC(=C(C=C2)F)F)CC3=CC=C(C=C3)Cl

InChI

InChI=1S/C20H20ClF2N3O2/c21-15-4-1-13(2-5-15)11-26-8-7-16(12-26)25-19(27)10-24-20(28)14-3-6-17(22)18(23)9-14/h1-6,9,16H,7-8,10-12H2,(H,24,28)(H,25,27)/t16-/m1/s1

InChIKey

RQVWVFNNIUEOQW-MRXNPFEDSA-N

Compound name

N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3,4-difluorobenzamide

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]+	408.12850	194.3
[M+Na]+	430.11044	200.1
[M-H]-	406.11394	199.7
[M+NH4]+	425.15504	205.4
[M+K]+	446.08438	193.1
[M+H-H2O]+	390.11848	183.4
[M+HCOO]-	452.11942	208.8
[M+CH3COO]-	466.13507	225.5
[M+Na-2H]-	428.09589	191.3
[M]+	407.12067	192.0
[M]-	407.12177	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.12850

194.3

[M+Na]+

430.11044

200.1

[M-H]-

406.11394

199.7

[M+NH4]+

425.15504

205.4

[M+K]+

446.08438

193.1

[M+H-H2O]+

390.11848

183.4

[M+HCOO]-

452.11942

208.8

[M+CH3COO]-

466.13507

225.5

[M+Na-2H]-

428.09589

191.3

[M]+

407.12067

192.0

[M]-

407.12177

192.0

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

Schembl4428920

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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