PubChemLite - (2r)-1-{4-[(4-anilino-5-bromo-2-pyrimidinyl)amino]phenoxy}-3-(dimethylamino)-2-propanol (C21H24BrN5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/t17-/m1/s1

InChIKey

MEIJADBULOETOV-QGZVFWFLSA-N

Compound name

(2R)-1-[4-[(4-anilino-5-bromopyrimidin-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]+	458.11861	196.5
[M+Na]+	480.10055	202.2
[M-H]-	456.10405	205.0
[M+NH4]+	475.14515	204.6
[M+K]+	496.07449	190.0
[M+H-H2O]+	440.10859	190.4
[M+HCOO]-	502.10953	215.6
[M+CH3COO]-	516.12518	235.2
[M+Na-2H]-	478.08600	201.6
[M]+	457.11078	215.1
[M]-	457.11188	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.11861

196.5

[M+Na]+

480.10055

202.2

[M-H]-

456.10405

205.0

[M+NH4]+

475.14515

204.6

[M+K]+

496.07449

190.0

[M+H-H2O]+

440.10859

190.4

[M+HCOO]-

502.10953

215.6

[M+CH3COO]-

516.12518

235.2

[M+Na-2H]-

478.08600

201.6

[M]+

457.11078

215.1

[M]-

457.11188

215.1

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

(2r)-1-{4-[(4-anilino-5-bromo-2-pyrimidinyl)amino]phenoxy}-3-(dimethylamino)-2-propanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe