PubChemLite - Schembl12229971 (C23H20ClFN3O3P)

Structural Information

Molecular Formula

SMILES

COP(=O)(C1=CC=CC(=C1)CF)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=CC=NC=C4

InChI

InChI=1S/C23H20ClFN3O3P/c1-31-32(30,18-4-2-3-16(11-18)13-25)22-19-12-17(24)5-6-20(19)28-21(22)23(29)27-14-15-7-9-26-10-8-15/h2-12,28H,13-14H2,1H3,(H,27,29)

InChIKey

XYIUPHYYGVCDAD-UHFFFAOYSA-N

Compound name

5-chloro-3-[[3-(fluoromethyl)phenyl]-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]+	472.09878	209.5
[M+Na]+	494.08072	217.4
[M-H]-	470.08422	214.4
[M+NH4]+	489.12532	217.5
[M+K]+	510.05466	209.8
[M+H-H2O]+	454.08876	196.1
[M+HCOO]-	516.08970	227.9
[M+CH3COO]-	530.10535	232.9
[M+Na-2H]-	492.06617	208.6
[M]+	471.09095	213.3
[M]-	471.09205	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.09878

209.5

[M+Na]+

494.08072

217.4

[M-H]-

470.08422

214.4

[M+NH4]+

489.12532

217.5

[M+K]+

510.05466

209.8

[M+H-H2O]+

454.08876

196.1

[M+HCOO]-

516.08970

227.9

[M+CH3COO]-

530.10535

232.9

[M+Na-2H]-

492.06617

208.6

[M]+

471.09095

213.3

[M]-

471.09205

213.3

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

Schembl12229971

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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