PubChemLite - 2-pyrimidinamine, 4,6-bis(1-methyl-4-piperidinyl)oxy)-n-methyl-5-(methylthio)-n-(3-(trifluoromethyl)phenyl)-, hydrobromide, hydrate (2:4:1) (C25H34F3N5O2S)

Structural Information

Molecular Formula

SMILES

CN1CCC(CC1)OC2=C(C(=NC(=N2)N(C)C3=CC=CC(=C3)C(F)(F)F)OC4CCN(CC4)C)SC

InChI

InChI=1S/C25H34F3N5O2S/c1-31-12-8-19(9-13-31)34-22-21(36-4)23(35-20-10-14-32(2)15-11-20)30-24(29-22)33(3)18-7-5-6-17(16-18)25(26,27)28/h5-7,16,19-20H,8-15H2,1-4H3

InChIKey

ZXUCRFWIONNAQD-UHFFFAOYSA-N

Compound name

N-methyl-4,6-bis[(1-methylpiperidin-4-yl)oxy]-5-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine

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]+	526.24578	227.1
[M+Na]+	548.22772	230.4
[M-H]-	524.23122	229.9
[M+NH4]+	543.27232	227.6
[M+K]+	564.20166	223.8
[M+H-H2O]+	508.23576	211.2
[M+HCOO]-	570.23670	228.5
[M+CH3COO]-	584.25235	249.4
[M+Na-2H]-	546.21317	221.7
[M]+	525.23795	222.4
[M]-	525.23905	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.24578

227.1

[M+Na]+

548.22772

230.4

[M-H]-

524.23122

229.9

[M+NH4]+

543.27232

227.6

[M+K]+

564.20166

223.8

[M+H-H2O]+

508.23576

211.2

[M+HCOO]-

570.23670

228.5

[M+CH3COO]-

584.25235

249.4

[M+Na-2H]-

546.21317

221.7

[M]+

525.23795

222.4

[M]-

525.23905

222.4

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

2-pyrimidinamine, 4,6-bis(1-methyl-4-piperidinyl)oxy)-n-methyl-5-(methylthio)-n-(3-(trifluoromethyl)phenyl)-, hydrobromide, hydrate (2:4:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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