PubChemLite - 55417-10-2 (C20H27Cl2N5OS)

Structural Information

Molecular Formula

SMILES

CC1CN(CC(O1)C)CCNC2=C(C(=NC(=N2)N(C)C3=CC=C(C=C3)Cl)Cl)SC

InChI

InChI=1S/C20H27Cl2N5OS/c1-13-11-27(12-14(2)28-13)10-9-23-19-17(29-4)18(22)24-20(25-19)26(3)16-7-5-15(21)6-8-16/h5-8,13-14H,9-12H2,1-4H3,(H,23,24,25)

InChIKey

PJRFRPFNFSWFBB-UHFFFAOYSA-N

Compound name

6-chloro-2-N-(4-chlorophenyl)-4-N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-N-methyl-5-methylsulfanylpyrimidine-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]+	456.13863	207.8
[M+Na]+	478.12057	214.8
[M-H]-	454.12407	214.2
[M+NH4]+	473.16517	213.6
[M+K]+	494.09451	208.7
[M+H-H2O]+	438.12861	197.3
[M+HCOO]-	500.12955	210.2
[M+CH3COO]-	514.14520	214.8
[M+Na-2H]-	476.10602	205.2
[M]+	455.13080	213.0
[M]-	455.13190	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.13863

207.8

[M+Na]+

478.12057

214.8

[M-H]-

454.12407

214.2

[M+NH4]+

473.16517

213.6

[M+K]+

494.09451

208.7

[M+H-H2O]+

438.12861

197.3

[M+HCOO]-

500.12955

210.2

[M+CH3COO]-

514.14520

214.8

[M+Na-2H]-

476.10602

205.2

[M]+

455.13080

213.0

[M]-

455.13190

213.0

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

55417-10-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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