PubChemLite - Schembl12229972 (C23H20ClFN3O3P)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)P(=O)(C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=CC=NC=C4)OC)F

InChI

InChI=1S/C23H20ClFN3O3P/c1-14-9-17(25)12-18(10-14)32(30,31-2)22-19-11-16(24)3-4-20(19)28-21(22)23(29)27-13-15-5-7-26-8-6-15/h3-12,28H,13H2,1-2H3,(H,27,29)

InChIKey

CLYWOJJYCDQJCE-UHFFFAOYSA-N

Compound name

5-chloro-3-[(3-fluoro-5-methylphenyl)-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	210.3
[M+Na]+	494.08072	219.1
[M-H]-	470.08422	215.6
[M+NH4]+	489.12532	218.6
[M+K]+	510.05466	211.6
[M+H-H2O]+	454.08876	197.2
[M+HCOO]-	516.08970	228.7
[M+CH3COO]-	530.10535	234.2
[M+Na-2H]-	492.06617	208.6
[M]+	471.09095	214.5
[M]-	471.09205	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.09878

210.3

[M+Na]+

494.08072

219.1

[M-H]-

470.08422

215.6

[M+NH4]+

489.12532

218.6

[M+K]+

510.05466

211.6

[M+H-H2O]+

454.08876

197.2

[M+HCOO]-

516.08970

228.7

[M+CH3COO]-

530.10535

234.2

[M+Na-2H]-

492.06617

208.6

[M]+

471.09095

214.5

[M]-

471.09205

214.5

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

Schembl12229972

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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