PubChemLite - (2s)-1-[4-({4-[(2,5-dichlorophenyl)amino]-2-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol (C21H23Cl2N5O2)

Structural Information

Molecular Formula

SMILES

CN(C)C[C@@H](COC1=CC=C(C=C1)NC2=NC=CC(=N2)NC3=C(C=CC(=C3)Cl)Cl)O

InChI

InChI=1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t16-/m0/s1

InChIKey

GNLAGGCSJGJECE-INIZCTEOSA-N

Compound name

(2S)-1-[4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol

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]+	448.13018	202.3
[M+Na]+	470.11212	208.2
[M-H]-	446.11562	208.4
[M+NH4]+	465.15672	208.8
[M+K]+	486.08606	201.8
[M+H-H2O]+	430.12016	191.6
[M+HCOO]-	492.12110	214.7
[M+CH3COO]-	506.13675	236.9
[M+Na-2H]-	468.09757	204.8
[M]+	447.12235	207.2
[M]-	447.12345	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.13018

202.3

[M+Na]+

470.11212

208.2

[M-H]-

446.11562

208.4

[M+NH4]+

465.15672

208.8

[M+K]+

486.08606

201.8

[M+H-H2O]+

430.12016

191.6

[M+HCOO]-

492.12110

214.7

[M+CH3COO]-

506.13675

236.9

[M+Na-2H]-

468.09757

204.8

[M]+

447.12235

207.2

[M]-

447.12345

207.2

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

(2s)-1-[4-({4-[(2,5-dichlorophenyl)amino]-2-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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