PubChemLite - Schembl2945635 (C26H22Cl2FN3O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C(=O)NCC(CO)O)NC(=O)CC2=C(C(=C(C=C2)Cl)OC3=CC(=CC(=C3)C#N)Cl)F

InChI

InChI=1S/C26H22Cl2FN3O5/c1-14-6-17(26(36)31-12-19(34)13-33)3-5-22(14)32-23(35)9-16-2-4-21(28)25(24(16)29)37-20-8-15(11-30)7-18(27)10-20/h2-8,10,19,33-34H,9,12-13H2,1H3,(H,31,36)(H,32,35)

InChIKey

GVTLGEPQAZGGSS-UHFFFAOYSA-N

Compound name

4-[[2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-N-(2,3-dihydroxypropyl)-3-methylbenzamide

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]+	546.09932	227.7
[M+Na]+	568.08126	236.4
[M-H]-	544.08476	231.4
[M+NH4]+	563.12586	231.7
[M+K]+	584.05520	228.6
[M+H-H2O]+	528.08930	213.3
[M+HCOO]-	590.09024	234.0
[M+CH3COO]-	604.10589	254.2
[M+Na-2H]-	566.06671	222.1
[M]+	545.09149	227.2
[M]-	545.09259	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.09932

227.7

[M+Na]+

568.08126

236.4

[M-H]-

544.08476

231.4

[M+NH4]+

563.12586

231.7

[M+K]+

584.05520

228.6

[M+H-H2O]+

528.08930

213.3

[M+HCOO]-

590.09024

234.0

[M+CH3COO]-

604.10589

254.2

[M+Na-2H]-

566.06671

222.1

[M]+

545.09149

227.2

[M]-

545.09259

227.2

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

Schembl2945635

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe