PubChemLite - 451492-95-8 (C27H28ClFN6O)

Structural Information

Molecular Formula

SMILES

CC(C)(C#CC1=CC2=C(C=C1NC(=O)C=C)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)N4CCN(CC4)C

InChI

InChI=1S/C27H28ClFN6O/c1-5-25(36)33-23-16-20-24(30-17-31-26(20)32-19-6-7-22(29)21(28)15-19)14-18(23)8-9-27(2,3)35-12-10-34(4)11-13-35/h5-7,14-17H,1,10-13H2,2-4H3,(H,33,36)(H,30,31,32)

InChIKey

ZAJXXUDARPGGOC-UHFFFAOYSA-N

Compound name

N-[4-(3-chloro-4-fluoroanilino)-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide

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]+	507.20698	226.0
[M+Na]+	529.18892	233.3
[M-H]-	505.19242	224.7
[M+NH4]+	524.23352	226.7
[M+K]+	545.16286	221.5
[M+H-H2O]+	489.19696	206.3
[M+HCOO]-	551.19790	226.2
[M+CH3COO]-	565.21355	228.0
[M+Na-2H]-	527.17437	223.6
[M]+	506.19915	217.2
[M]-	506.20025	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.20698

226.0

[M+Na]+

529.18892

233.3

[M-H]-

505.19242

224.7

[M+NH4]+

524.23352

226.7

[M+K]+

545.16286

221.5

[M+H-H2O]+

489.19696

206.3

[M+HCOO]-

551.19790

226.2

[M+CH3COO]-

565.21355

228.0

[M+Na-2H]-

527.17437

223.6

[M]+

506.19915

217.2

[M]-

506.20025

217.2

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

451492-95-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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