PubChemLite - Schembl2944026 (C29H21Cl2FN4O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C(=O)NCC2=CN=CC=C2)NC(=O)CC3=C(C(=C(C=C3)Cl)OC4=CC(=CC(=C4)C#N)Cl)F

InChI

InChI=1S/C29H21Cl2FN4O3/c1-17-9-21(29(38)35-16-18-3-2-8-34-15-18)5-7-25(17)36-26(37)12-20-4-6-24(31)28(27(20)32)39-23-11-19(14-33)10-22(30)13-23/h2-11,13,15H,12,16H2,1H3,(H,35,38)(H,36,37)

InChIKey

LRMMFQIFGZUUSR-UHFFFAOYSA-N

Compound name

4-[[2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-methyl-N-(pyridin-3-ylmethyl)benzamide

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]+	563.10478	236.5
[M+Na]+	585.08672	246.3
[M-H]-	561.09022	242.4
[M+NH4]+	580.13132	238.9
[M+K]+	601.06066	235.8
[M+H-H2O]+	545.09476	218.3
[M+HCOO]-	607.09570	244.0
[M+CH3COO]-	621.11135	259.2
[M+Na-2H]-	583.07217	232.7
[M]+	562.09695	235.7
[M]-	562.09805	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.10478

236.5

[M+Na]+

585.08672

246.3

[M-H]-

561.09022

242.4

[M+NH4]+

580.13132

238.9

[M+K]+

601.06066

235.8

[M+H-H2O]+

545.09476

218.3

[M+HCOO]-

607.09570

244.0

[M+CH3COO]-

621.11135

259.2

[M+Na-2H]-

583.07217

232.7

[M]+

562.09695

235.7

[M]-

562.09805

235.7

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

Schembl2944026

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe