PubChemLite - N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]isoquinoline-1-carboxamide (C26H20FN5OS)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=C(C=C1)F)NC(=S)NC2=CC(=C(C=C2)NC(=O)C3=NC=CC4=CC=CC=C43)C#N

InChI

InChI=1S/C26H20FN5OS/c1-16(17-6-8-20(27)9-7-17)30-26(34)31-21-10-11-23(19(14-21)15-28)32-25(33)24-22-5-3-2-4-18(22)12-13-29-24/h2-14,16H,1H3,(H,32,33)(H2,30,31,34)

InChIKey

GZGHGDBXTTUING-UHFFFAOYSA-N

Compound name

N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]isoquinoline-1-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]+	470.14455	221.9
[M+Na]+	492.12649	229.1
[M-H]-	468.12999	226.3
[M+NH4]+	487.17109	227.3
[M+K]+	508.10043	219.3
[M+H-H2O]+	452.13453	204.3
[M+HCOO]-	514.13547	232.3
[M+CH3COO]-	528.15112	226.2
[M+Na-2H]-	490.11194	221.4
[M]+	469.13672	214.8
[M]-	469.13782	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.14455

221.9

[M+Na]+

492.12649

229.1

[M-H]-

468.12999

226.3

[M+NH4]+

487.17109

227.3

[M+K]+

508.10043

219.3

[M+H-H2O]+

452.13453

204.3

[M+HCOO]-

514.13547

232.3

[M+CH3COO]-

528.15112

226.2

[M+Na-2H]-

490.11194

221.4

[M]+

469.13672

214.8

[M]-

469.13782

214.8

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]isoquinoline-1-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe