PubChemLite - N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide (C26H20F4N4OS)

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(F)(F)F

InChI

InChI=1S/C26H20F4N4OS/c1-15(16-6-8-18(27)9-7-16)32-25(36)33-19-10-11-22(21(14-19)26(28,29)30)34-24(35)23-20-5-3-2-4-17(20)12-13-31-23/h2-15H,1H3,(H,34,35)(H2,32,33,36)

InChIKey

UNAGNJGXCVETTD-UHFFFAOYSA-N

Compound name

N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)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]+	513.13668	215.9
[M+Na]+	535.11862	221.2
[M-H]-	511.12212	219.0
[M+NH4]+	530.16322	220.8
[M+K]+	551.09256	212.6
[M+H-H2O]+	495.12666	202.0
[M+HCOO]-	557.12760	225.4
[M+CH3COO]-	571.14325	248.4
[M+Na-2H]-	533.10407	216.6
[M]+	512.12885	211.2
[M]-	512.12995	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.13668

215.9

[M+Na]+

535.11862

221.2

[M-H]-

511.12212

219.0

[M+NH4]+

530.16322

220.8

[M+K]+

551.09256

212.6

[M+H-H2O]+

495.12666

202.0

[M+HCOO]-

557.12760

225.4

[M+CH3COO]-

571.14325

248.4

[M+Na-2H]-

533.10407

216.6

[M]+

512.12885

211.2

[M]-

512.12995

211.2

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

N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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