PubChemLite - Schembl6814563 (C23H20ClFN4O3S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F)Cl

InChI

InChI=1S/C23H20ClFN4O3S/c1-2-32-23(31)29-20-12-11-16(13-18(20)24)28-22(33)27-15-9-7-14(8-10-15)26-21(30)17-5-3-4-6-19(17)25/h3-13H,2H2,1H3,(H,26,30)(H,29,31)(H2,27,28,33)

InChIKey

KEKHPJQJWXDBSK-UHFFFAOYSA-N

Compound name

ethyl N-[2-chloro-4-[[4-[(2-fluorobenzoyl)amino]phenyl]carbamothioylamino]phenyl]carbamate

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]+	487.10014	211.7
[M+Na]+	509.08208	216.2
[M-H]-	485.08558	219.6
[M+NH4]+	504.12668	218.9
[M+K]+	525.05602	209.2
[M+H-H2O]+	469.09012	201.6
[M+HCOO]-	531.09106	225.8
[M+CH3COO]-	545.10671	243.1
[M+Na-2H]-	507.06753	211.3
[M]+	486.09231	214.0
[M]-	486.09341	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.10014

211.7

[M+Na]+

509.08208

216.2

[M-H]-

485.08558

219.6

[M+NH4]+

504.12668

218.9

[M+K]+

525.05602

209.2

[M+H-H2O]+

469.09012

201.6

[M+HCOO]-

531.09106

225.8

[M+CH3COO]-

545.10671

243.1

[M+Na-2H]-

507.06753

211.3

[M]+

486.09231

214.0

[M]-

486.09341

214.0

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

Schembl6814563

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe