PubChemLite - Schembl2943003 (C29H28BrClFN5O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C(=O)NCCN2CCNCC2)NC(=O)CC3=C(C(=C(C=C3)Br)OC4=CC(=CC(=C4)C#N)Cl)F

InChI

InChI=1S/C29H28BrClFN5O3/c1-18-12-21(29(39)35-8-11-37-9-6-34-7-10-37)3-5-25(18)36-26(38)15-20-2-4-24(30)28(27(20)32)40-23-14-19(17-33)13-22(31)16-23/h2-5,12-14,16,34H,6-11,15H2,1H3,(H,35,39)(H,36,38)

InChIKey

BXRZJJVACKIVHK-UHFFFAOYSA-N

Compound name

4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-methyl-N-(2-piperazin-1-ylethyl)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]+	628.11208	236.4
[M+Na]+	650.09402	244.1
[M-H]-	626.09752	240.2
[M+NH4]+	645.13862	237.6
[M+K]+	666.06796	227.3
[M+H-H2O]+	610.10206	223.2
[M+HCOO]-	672.10300	242.2
[M+CH3COO]-	686.11865	262.0
[M+Na-2H]-	648.07947	232.0
[M]+	627.10425	245.4
[M]-	627.10535	245.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.11208

236.4

[M+Na]+

650.09402

244.1

[M-H]-

626.09752

240.2

[M+NH4]+

645.13862

237.6

[M+K]+

666.06796

227.3

[M+H-H2O]+

610.10206

223.2

[M+HCOO]-

672.10300

242.2

[M+CH3COO]-

686.11865

262.0

[M+Na-2H]-

648.07947

232.0

[M]+

627.10425

245.4

[M]-

627.10535

245.4

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

Schembl2943003

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe