PubChemLite - Schembl6811423 (C25H19FN4O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=C(O2)CCNC(=S)NC3=CC(=C(C=C3)NC(=O)C4=CC=CC=C4F)C#N

InChI

InChI=1S/C25H19FN4O2S/c26-21-7-3-2-6-20(21)24(31)30-22-10-9-18(13-17(22)15-27)29-25(33)28-12-11-19-14-16-5-1-4-8-23(16)32-19/h1-10,13-14H,11-12H2,(H,30,31)(H2,28,29,33)

InChIKey

KADGOFJVKLLQJV-UHFFFAOYSA-N

Compound name

N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]-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]+	459.12856	222.5
[M+Na]+	481.11050	231.9
[M-H]-	457.11400	229.8
[M+NH4]+	476.15510	230.5
[M+K]+	497.08444	223.2
[M+H-H2O]+	441.11854	206.0
[M+HCOO]-	503.11948	236.9
[M+CH3COO]-	517.13513	228.7
[M+Na-2H]-	479.09595	221.6
[M]+	458.12073	219.2
[M]-	458.12183	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.12856

222.5

[M+Na]+

481.11050

231.9

[M-H]-

457.11400

229.8

[M+NH4]+

476.15510

230.5

[M+K]+

497.08444

223.2

[M+H-H2O]+

441.11854

206.0

[M+HCOO]-

503.11948

236.9

[M+CH3COO]-

517.13513

228.7

[M+Na-2H]-

479.09595

221.6

[M]+

458.12073

219.2

[M]-

458.12183

219.2

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

Schembl6811423

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe