PubChemLite - (e)-n-(4-((3-chloro-4-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)-4-(piperidin-1-yl)but-2-enamide (C24H25ClFN5O2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)NC(=O)/C=C/CN4CCCCC4

InChI

InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+

InChIKey

LVXJQMNHJWSHET-AATRIKPKSA-N

Compound name

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-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]+	470.17538	212.3
[M+Na]+	492.15732	217.6
[M-H]-	468.16082	216.1
[M+NH4]+	487.20192	216.9
[M+K]+	508.13126	209.0
[M+H-H2O]+	452.16536	198.6
[M+HCOO]-	514.16630	221.8
[M+CH3COO]-	528.18195	217.8
[M+Na-2H]-	490.14277	213.4
[M]+	469.16755	210.7
[M]-	469.16865	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.17538

212.3

[M+Na]+

492.15732

217.6

[M-H]-

468.16082

216.1

[M+NH4]+

487.20192

216.9

[M+K]+

508.13126

209.0

[M+H-H2O]+

452.16536

198.6

[M+HCOO]-

514.16630

221.8

[M+CH3COO]-

528.18195

217.8

[M+Na-2H]-

490.14277

213.4

[M]+

469.16755

210.7

[M]-

469.16865

210.7

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

(e)-n-(4-((3-chloro-4-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)-4-(piperidin-1-yl)but-2-enamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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