PubChemLite - 2,4-pyrimidinediamine, n(sup 4)-(2-(bis(1-methylethyl)amino)ethyl)-6-chloro-n(sup 2)-methyl-5-(methylthio)-n(sup 2)-(3-(trifluoromethyl)phenyl)-, monohydrobromide (C21H29ClF3N5S)

Structural Information

Molecular Formula

SMILES

CC(C)N(CCNC1=C(C(=NC(=N1)N(C)C2=CC=CC(=C2)C(F)(F)F)Cl)SC)C(C)C

InChI

InChI=1S/C21H29ClF3N5S/c1-13(2)30(14(3)4)11-10-26-19-17(31-6)18(22)27-20(28-19)29(5)16-9-7-8-15(12-16)21(23,24)25/h7-9,12-14H,10-11H2,1-6H3,(H,26,27,28)

InChIKey

RFQFSFOAPBIVLC-UHFFFAOYSA-N

Compound name

6-chloro-4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-methyl-5-methylsulfanyl-2-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

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]+	476.18572	209.2
[M+Na]+	498.16766	214.6
[M-H]-	474.17116	211.6
[M+NH4]+	493.21226	216.6
[M+K]+	514.14160	209.1
[M+H-H2O]+	458.17570	196.9
[M+HCOO]-	520.17664	216.0
[M+CH3COO]-	534.19229	250.3
[M+Na-2H]-	496.15311	205.7
[M]+	475.17789	213.1
[M]-	475.17899	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.18572

209.2

[M+Na]+

498.16766

214.6

[M-H]-

474.17116

211.6

[M+NH4]+

493.21226

216.6

[M+K]+

514.14160

209.1

[M+H-H2O]+

458.17570

196.9

[M+HCOO]-

520.17664

216.0

[M+CH3COO]-

534.19229

250.3

[M+Na-2H]-

496.15311

205.7

[M]+

475.17789

213.1

[M]-

475.17899

213.1

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

2,4-pyrimidinediamine, n(sup 4)-(2-(bis(1-methylethyl)amino)ethyl)-6-chloro-n(sup 2)-methyl-5-(methylthio)-n(sup 2)-(3-(trifluoromethyl)phenyl)-, monohydrobromide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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