PubChemLite - Schembl12229978 (C22H17ClF2N3O3P)

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=NC=C4

InChI

InChI=1S/C22H17ClF2N3O3P/c1-31-32(30,17-10-15(24)9-16(25)11-17)21-18-8-14(23)2-3-19(18)28-20(21)22(29)27-12-13-4-6-26-7-5-13/h2-11,28H,12H2,1H3,(H,27,29)

InChIKey

FLSCRMCPSHJKJJ-UHFFFAOYSA-N

Compound name

5-chloro-3-[(3,5-difluorophenyl)-methoxyphosphoryl]-N-(pyridin-4-ylmethyl)-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]+	476.07368	208.0
[M+Na]+	498.05562	217.3
[M-H]-	474.05912	212.2
[M+NH4]+	493.10022	216.1
[M+K]+	514.02956	209.5
[M+H-H2O]+	458.06366	194.1
[M+HCOO]-	520.06460	225.8
[M+CH3COO]-	534.08025	233.9
[M+Na-2H]-	496.04107	206.4
[M]+	475.06585	211.0
[M]-	475.06695	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.07368

208.0

[M+Na]+

498.05562

217.3

[M-H]-

474.05912

212.2

[M+NH4]+

493.10022

216.1

[M+K]+

514.02956

209.5

[M+H-H2O]+

458.06366

194.1

[M+HCOO]-

520.06460

225.8

[M+CH3COO]-

534.08025

233.9

[M+Na-2H]-

496.04107

206.4

[M]+

475.06585

211.0

[M]-

475.06695

211.0

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

Schembl12229978

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe