PubChemLite - Schembl12230041 (C25H22ClF2N2O3P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H22ClF2N2O3P/c1-14-8-15(2)10-19(9-14)34(32,33-3)24-20-11-17(26)5-7-22(20)30-23(24)25(31)29-13-16-4-6-18(27)12-21(16)28/h4-12,30H,13H2,1-3H3,(H,29,31)

InChIKey

MKSWAIKAFWBXPA-UHFFFAOYSA-N

Compound name

5-chloro-N-[(2,4-difluorophenyl)methyl]-3-[(3,5-dimethylphenyl)-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]+	503.10976	219.4
[M+Na]+	525.09170	229.3
[M-H]-	501.09520	225.1
[M+NH4]+	520.13630	228.4
[M+K]+	541.06564	221.3
[M+H-H2O]+	485.09974	206.4
[M+HCOO]-	547.10068	237.4
[M+CH3COO]-	561.11633	242.5
[M+Na-2H]-	523.07715	214.7
[M]+	502.10193	223.9
[M]-	502.10303	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.10976

219.4

[M+Na]+

525.09170

229.3

[M-H]-

501.09520

225.1

[M+NH4]+

520.13630

228.4

[M+K]+

541.06564

221.3

[M+H-H2O]+

485.09974

206.4

[M+HCOO]-

547.10068

237.4

[M+CH3COO]-

561.11633

242.5

[M+Na-2H]-

523.07715

214.7

[M]+

502.10193

223.9

[M]-

502.10303

223.9

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

Schembl12230041

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe