PubChemLite - (e)-n-(4-((3-chloro-4-fluorophenyl)amino)-7-(prop-2-yn-1-yloxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide (C23H21ClFN5O2)

Structural Information

Molecular Formula

SMILES

CN(C)C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OCC#C

InChI

InChI=1S/C23H21ClFN5O2/c1-4-10-32-21-13-19-16(12-20(21)29-22(31)6-5-9-30(2)3)23(27-14-26-19)28-15-7-8-18(25)17(24)11-15/h1,5-8,11-14H,9-10H2,2-3H3,(H,29,31)(H,26,27,28)/b6-5+

InChIKey

XZAHPCGWUZFHBI-AATRIKPKSA-N

Compound name

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-prop-2-ynoxyquinazolin-6-yl]-4-(dimethylamino)but-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]+	454.14406	208.8
[M+Na]+	476.12600	217.7
[M-H]-	452.12950	209.8
[M+NH4]+	471.17060	214.8
[M+K]+	492.09994	208.7
[M+H-H2O]+	436.13404	191.3
[M+HCOO]-	498.13498	218.9
[M+CH3COO]-	512.15063	244.3
[M+Na-2H]-	474.11145	208.6
[M]+	453.13623	206.3
[M]-	453.13733	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.14406

208.8

[M+Na]+

476.12600

217.7

[M-H]-

452.12950

209.8

[M+NH4]+

471.17060

214.8

[M+K]+

492.09994

208.7

[M+H-H2O]+

436.13404

191.3

[M+HCOO]-

498.13498

218.9

[M+CH3COO]-

512.15063

244.3

[M+Na-2H]-

474.11145

208.6

[M]+

453.13623

206.3

[M]-

453.13733

206.3

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-(prop-2-yn-1-yloxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe