PubChemLite - N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzofuran-2-carboxamide (C25H19FN4O2S)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=C(C=C1)F)NC(=S)NC2=CC(=C(C=C2)NC(=O)C3=CC4=CC=CC=C4O3)C#N

InChI

InChI=1S/C25H19FN4O2S/c1-15(16-6-8-19(26)9-7-16)28-25(33)29-20-10-11-21(18(12-20)14-27)30-24(31)23-13-17-4-2-3-5-22(17)32-23/h2-13,15H,1H3,(H,30,31)(H2,28,29,33)

InChIKey

IGHGZXANBNVQKQ-UHFFFAOYSA-N

Compound name

N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-1-benzofuran-2-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]+	459.12856	224.3
[M+Na]+	481.11050	233.3
[M-H]-	457.11400	231.6
[M+NH4]+	476.15510	232.2
[M+K]+	497.08444	225.2
[M+H-H2O]+	441.11854	207.9
[M+HCOO]-	503.11948	237.7
[M+CH3COO]-	517.13513	230.3
[M+Na-2H]-	479.09595	222.4
[M]+	458.12073	220.5
[M]-	458.12183	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.12856

224.3

[M+Na]+

481.11050

233.3

[M-H]-

457.11400

231.6

[M+NH4]+

476.15510

232.2

[M+K]+

497.08444

225.2

[M+H-H2O]+

441.11854

207.9

[M+HCOO]-

503.11948

237.7

[M+CH3COO]-

517.13513

230.3

[M+Na-2H]-

479.09595

222.4

[M]+

458.12073

220.5

[M]-

458.12183

220.5

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

N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzofuran-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe