PubChemLite - Schembl6811906 (C23H18ClFN4OS)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC=C(C=C1)Cl)NC(=S)NC2=CC(=C(C=C2)NC(=O)C3=CC=CC=C3F)C#N

InChI

InChI=1S/C23H18ClFN4OS/c1-14(15-6-8-17(24)9-7-15)27-23(31)28-18-10-11-21(16(12-18)13-26)29-22(30)19-4-2-3-5-20(19)25/h2-12,14H,1H3,(H,29,30)(H2,27,28,31)/t14-/m0/s1

InChIKey

ZVCOEHHJWJSTJT-AWEZNQCLSA-N

Compound name

N-[4-[[(1S)-1-(4-chlorophenyl)ethyl]carbamothioylamino]-2-cyanophenyl]-2-fluorobenzamide

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]+	453.09468	217.3
[M+Na]+	475.07662	225.4
[M-H]-	451.08012	223.2
[M+NH4]+	470.12122	225.1
[M+K]+	491.05056	216.1
[M+H-H2O]+	435.08466	201.6
[M+HCOO]-	497.08560	226.4
[M+CH3COO]-	511.10125	242.8
[M+Na-2H]-	473.06207	214.2
[M]+	452.08685	212.5
[M]-	452.08795	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.09468

217.3

[M+Na]+

475.07662

225.4

[M-H]-

451.08012

223.2

[M+NH4]+

470.12122

225.1

[M+K]+

491.05056

216.1

[M+H-H2O]+

435.08466

201.6

[M+HCOO]-

497.08560

226.4

[M+CH3COO]-

511.10125

242.8

[M+Na-2H]-

473.06207

214.2

[M]+

452.08685

212.5

[M]-

452.08795

212.5

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

Schembl6811906

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe