PubChemLite - 1214265-56-1 (C24H25ClN6O2)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)OC4=CC=CC(=C4)NC(=O)C=C)Cl

InChI

InChI=1S/C24H25ClN6O2/c1-3-22(32)27-18-5-4-6-20(15-18)33-23-21(25)16-26-24(29-23)28-17-7-9-19(10-8-17)31-13-11-30(2)12-14-31/h3-10,15-16H,1,11-14H2,2H3,(H,27,32)(H,26,28,29)

InChIKey

APHGZZPEOCCYNO-UHFFFAOYSA-N

Compound name

N-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]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]+	465.18004	212.5
[M+Na]+	487.16198	217.5
[M-H]-	463.16548	218.7
[M+NH4]+	482.20658	214.5
[M+K]+	503.13592	209.0
[M+H-H2O]+	447.17002	198.2
[M+HCOO]-	509.17096	223.1
[M+CH3COO]-	523.18661	218.1
[M+Na-2H]-	485.14743	213.7
[M]+	464.17221	210.9
[M]-	464.17331	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.18004

212.5

[M+Na]+

487.16198

217.5

[M-H]-

463.16548

218.7

[M+NH4]+

482.20658

214.5

[M+K]+

503.13592

209.0

[M+H-H2O]+

447.17002

198.2

[M+HCOO]-

509.17096

223.1

[M+CH3COO]-

523.18661

218.1

[M+Na-2H]-

485.14743

213.7

[M]+

464.17221

210.9

[M]-

464.17331

210.9

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

1214265-56-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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