CID 5272244

N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]isoquinoline-1-carboxamide

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

InChI

InChI=1S/C25H21FN4OS/c1-16(17-6-8-19(26)9-7-17)28-25(32)30-21-12-10-20(11-13-21)29-24(31)23-22-5-3-2-4-18(22)14-15-27-23/h2-16H,1H3,(H,29,31)(H2,28,30,32)

InChIKey

KASXRKXITVNVKR-UHFFFAOYSA-N

Compound name

N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]isoquinoline-1-carboxamide

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 23
Patents: 444.142 Da
Monoisotopic Mass: 4.9
XlogP (predicted)

Profile

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]+	445.14928	202.0
[M+Na]+	467.13122	206.4
[M-H]-	443.13472	208.9
[M+NH4]+	462.17582	209.5
[M+K]+	483.10516	198.7
[M+H-H2O]+	427.13926	190.5
[M+HCOO]-	489.14020	216.7
[M+CH3COO]-	503.15585	208.9
[M+Na-2H]-	465.11667	204.6
[M]+	444.14145	200.1
[M]-	444.14255	200.1

Literature stripe

Patent stripe