PubChemLite - 220519-06-2 (C20H27F3N6OS)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=NC(=CC(=N1)N2CCN(CC2)CCCSC3=NC=CC(=O)N3)C(F)(F)F

InChI

InChI=1S/C20H27F3N6OS/c1-19(2,3)17-25-14(20(21,22)23)13-15(26-17)29-10-8-28(9-11-29)7-4-12-31-18-24-6-5-16(30)27-18/h5-6,13H,4,7-12H2,1-3H3,(H,24,27,30)

InChIKey

KXVAICSRMHXLJN-UHFFFAOYSA-N

Compound name

2-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one

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]+	457.19921	204.6
[M+Na]+	479.18115	213.0
[M+NH4]+	474.22575	206.0
[M+K]+	495.15509	206.8
[M-H]-	455.18465	201.1
[M+Na-2H]-	477.16660	207.7
[M]+	456.19138	204.8
[M]-	456.19248	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.19921

204.6

[M+Na]+

479.18115

213.0

[M+NH4]+

474.22575

206.0

[M+K]+

495.15509

206.8

[M-H]-

455.18465

201.1

[M+Na-2H]-

477.16660

207.7

[M]+

456.19138

204.8

[M]-

456.19248

204.8

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

220519-06-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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