PubChemLite - 2-[2-(2,4-difluorophenyl)-2-oxo-ethyl]sulfanyl-5-ethyl-4-(1-naphthylsulfanyl)-1h-pyrimidin-6-one (C24H18F2N2O2S2)

Structural Information

Molecular Formula

SMILES

CCC1=C(N=C(NC1=O)SCC(=O)C2=C(C=C(C=C2)F)F)SC3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C24H18F2N2O2S2/c1-2-16-22(30)27-24(31-13-20(29)18-11-10-15(25)12-19(18)26)28-23(16)32-21-9-5-7-14-6-3-4-8-17(14)21/h3-12H,2,13H2,1H3,(H,27,28,30)

InChIKey

QZTGANBQPGSCFX-UHFFFAOYSA-N

Compound name

2-[2-(2,4-difluorophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-naphthalen-1-ylsulfanyl-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]+	469.08508	203.8
[M+Na]+	491.06702	213.6
[M-H]-	467.07052	207.4
[M+NH4]+	486.11162	210.4
[M+K]+	507.04096	202.8
[M+H-H2O]+	451.07506	192.4
[M+HCOO]-	513.07600	209.1
[M+CH3COO]-	527.09165	210.8
[M+Na-2H]-	489.05247	202.4
[M]+	468.07725	205.9
[M]-	468.07835	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.08508

203.8

[M+Na]+

491.06702

213.6

[M-H]-

467.07052

207.4

[M+NH4]+

486.11162

210.4

[M+K]+

507.04096

202.8

[M+H-H2O]+

451.07506

192.4

[M+HCOO]-

513.07600

209.1

[M+CH3COO]-

527.09165

210.8

[M+Na-2H]-

489.05247

202.4

[M]+

468.07725

205.9

[M]-

468.07835

205.9

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

2-[2-(2,4-difluorophenyl)-2-oxo-ethyl]sulfanyl-5-ethyl-4-(1-naphthylsulfanyl)-1h-pyrimidin-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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