PubChemLite - Schembl12229988 (C24H17ClF2N3O3P)

Structural Information

Molecular Formula

SMILES

COP(=O)(C1=CC(=CC(=C1)F)F)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=CC=C(C=C4)C#N

InChI

InChI=1S/C24H17ClF2N3O3P/c1-33-34(32,19-10-17(26)9-18(27)11-19)23-20-8-16(25)6-7-21(20)30-22(23)24(31)29-13-15-4-2-14(12-28)3-5-15/h2-11,30H,13H2,1H3,(H,29,31)

InChIKey

RESKVIXZONKLBN-UHFFFAOYSA-N

Compound name

5-chloro-N-[(4-cyanophenyl)methyl]-3-[(3,5-difluorophenyl)-methoxyphosphoryl]-1H-indole-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]+	500.07368	216.5
[M+Na]+	522.05562	228.0
[M-H]-	498.05912	219.3
[M+NH4]+	517.10022	223.7
[M+K]+	538.02956	217.5
[M+H-H2O]+	482.06366	197.5
[M+HCOO]-	544.06460	231.3
[M+CH3COO]-	558.08025	245.5
[M+Na-2H]-	520.04107	212.6
[M]+	499.06585	213.9
[M]-	499.06695	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.07368

216.5

[M+Na]+

522.05562

228.0

[M-H]-

498.05912

219.3

[M+NH4]+

517.10022

223.7

[M+K]+

538.02956

217.5

[M+H-H2O]+

482.06366

197.5

[M+HCOO]-

544.06460

231.3

[M+CH3COO]-

558.08025

245.5

[M+Na-2H]-

520.04107

212.6

[M]+

499.06585

213.9

[M]-

499.06695

213.9

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

Schembl12229988

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe