PubChemLite - Chembl236148 (C24H24F2N2O2S)

Structural Information

Molecular Formula

SMILES

CCC1=C(N=C(NC1=O)SC/C=C/C2=CC=C(C=C2)OC)C(C)C3=C(C=CC=C3F)F

InChI

InChI=1S/C24H24F2N2O2S/c1-4-18-22(15(2)21-19(25)8-5-9-20(21)26)27-24(28-23(18)29)31-14-6-7-16-10-12-17(30-3)13-11-16/h5-13,15H,4,14H2,1-3H3,(H,27,28,29)/b7-6+

InChIKey

OECNIUHFFLGGCJ-VOTSOKGWSA-N

Compound name

4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-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]+	443.15993	205.0
[M+Na]+	465.14187	213.8
[M-H]-	441.14537	208.3
[M+NH4]+	460.18647	211.7
[M+K]+	481.11581	204.3
[M+H-H2O]+	425.14991	192.7
[M+HCOO]-	487.15085	215.6
[M+CH3COO]-	501.16650	229.1
[M+Na-2H]-	463.12732	200.8
[M]+	442.15210	207.2
[M]-	442.15320	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.15993

205.0

[M+Na]+

465.14187

213.8

[M-H]-

441.14537

208.3

[M+NH4]+

460.18647

211.7

[M+K]+

481.11581

204.3

[M+H-H2O]+

425.14991

192.7

[M+HCOO]-

487.15085

215.6

[M+CH3COO]-

501.16650

229.1

[M+Na-2H]-

463.12732

200.8

[M]+

442.15210

207.2

[M]-

442.15320

207.2

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

Chembl236148

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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