PubChemLite - Chembl324237 (C26H23FN2O2S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(N=C(NC1=O)SCC(=O)C2=CC=C(C=C2)F)CC3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C26H23FN2O2S/c1-16(2)24-22(14-19-8-5-7-17-6-3-4-9-21(17)19)28-26(29-25(24)31)32-15-23(30)18-10-12-20(27)13-11-18/h3-13,16H,14-15H2,1-2H3,(H,28,29,31)

InChIKey

XRYZFDPCOQKKSS-UHFFFAOYSA-N

Compound name

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-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]+	447.15370	206.9
[M+Na]+	469.13564	214.6
[M-H]-	445.13914	211.9
[M+NH4]+	464.18024	213.7
[M+K]+	485.10958	205.6
[M+H-H2O]+	429.14368	195.2
[M+HCOO]-	491.14462	216.5
[M+CH3COO]-	505.16027	214.0
[M+Na-2H]-	467.12109	205.4
[M]+	446.14587	208.6
[M]-	446.14697	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.15370

206.9

[M+Na]+

469.13564

214.6

[M-H]-

445.13914

211.9

[M+NH4]+

464.18024

213.7

[M+K]+

485.10958

205.6

[M+H-H2O]+

429.14368

195.2

[M+HCOO]-

491.14462

216.5

[M+CH3COO]-

505.16027

214.0

[M+Na-2H]-

467.12109

205.4

[M]+

446.14587

208.6

[M]-

446.14697

208.6

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

Chembl324237

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe