PubChemLite - Phosphinic acid, [5-chloro-2-[[((2-trifluoromethylphenyl)methyl)amino]carbonyl]-1h-indol-3-yl]-(3,5-dimethylphenyl)-, methyl ester (C26H23ClF3N2O3P)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)P(=O)(C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=CC=CC=C4C(F)(F)F)OC)C

InChI

InChI=1S/C26H23ClF3N2O3P/c1-15-10-16(2)12-19(11-15)36(34,35-3)24-20-13-18(27)8-9-22(20)32-23(24)25(33)31-14-17-6-4-5-7-21(17)26(28,29)30/h4-13,32H,14H2,1-3H3,(H,31,33)

InChIKey

TYCBOXIKAGXJRY-UHFFFAOYSA-N

Compound name

5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-[[2-(trifluoromethyl)phenyl]methyl]-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]+	535.11598	227.3
[M+Na]+	557.09792	236.3
[M-H]-	533.10142	231.5
[M+NH4]+	552.14252	234.8
[M+K]+	573.07186	228.3
[M+H-H2O]+	517.10596	213.5
[M+HCOO]-	579.10690	242.3
[M+CH3COO]-	593.12255	246.4
[M+Na-2H]-	555.08337	223.7
[M]+	534.10815	230.0
[M]-	534.10925	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.11598

227.3

[M+Na]+

557.09792

236.3

[M-H]-

533.10142

231.5

[M+NH4]+

552.14252

234.8

[M+K]+

573.07186

228.3

[M+H-H2O]+

517.10596

213.5

[M+HCOO]-

579.10690

242.3

[M+CH3COO]-

593.12255

246.4

[M+Na-2H]-

555.08337

223.7

[M]+

534.10815

230.0

[M]-

534.10925

230.0

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

Phosphinic acid, [5-chloro-2-[[((2-trifluoromethylphenyl)methyl)amino]carbonyl]-1h-indol-3-yl]-(3,5-dimethylphenyl)-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe