PubChemLite - Schembl2947697 (C27H25Cl2FN4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H25Cl2FN4O3/c1-16-10-19(27(36)32-8-9-34(2)3)5-7-23(16)33-24(35)13-18-4-6-22(29)26(25(18)30)37-21-12-17(15-31)11-20(28)14-21/h4-7,10-12,14H,8-9,13H2,1-3H3,(H,32,36)(H,33,35)

InChIKey

FWKSRNARYZLESF-UHFFFAOYSA-N

Compound name

4-[[2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-N-[2-(dimethylamino)ethyl]-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]+	543.13608	233.3
[M+Na]+	565.11802	242.3
[M-H]-	541.12152	239.8
[M+NH4]+	560.16262	238.9
[M+K]+	581.09196	234.5
[M+H-H2O]+	525.12606	217.4
[M+HCOO]-	587.12700	243.4
[M+CH3COO]-	601.14265	262.7
[M+Na-2H]-	563.10347	228.0
[M]+	542.12825	234.5
[M]-	542.12935	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.13608

233.3

[M+Na]+

565.11802

242.3

[M-H]-

541.12152

239.8

[M+NH4]+

560.16262

238.9

[M+K]+

581.09196

234.5

[M+H-H2O]+

525.12606

217.4

[M+HCOO]-

587.12700

243.4

[M+CH3COO]-

601.14265

262.7

[M+Na-2H]-

563.10347

228.0

[M]+

542.12825

234.5

[M]-

542.12935

234.5

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

Schembl2947697

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe