PubChemLite - 2,4(1h,3h)-pyrimidinedione, 6-(5-chloro-3-methylbenzoyl)-1-[[6-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-5-(1-methylethyl)- (C23H24ClN3O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)Cl)C(=O)C2=C(C(=O)NC(=O)N2CC3=CC(=NC(=C3)C)CO)C(C)C

InChI

InChI=1S/C23H24ClN3O4/c1-12(2)19-20(21(29)16-5-13(3)6-17(24)9-16)27(23(31)26-22(19)30)10-15-7-14(4)25-18(8-15)11-28/h5-9,12,28H,10-11H2,1-4H3,(H,26,30,31)

InChIKey

LXTWDOGBPBAYKG-UHFFFAOYSA-N

Compound name

6-(3-chloro-5-methylbenzoyl)-1-[[2-(hydroxymethyl)-6-methylpyridin-4-yl]methyl]-5-propan-2-ylpyrimidine-2,4-dione

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]+	442.15282	203.2
[M+Na]+	464.13476	213.6
[M-H]-	440.13826	207.7
[M+NH4]+	459.17936	208.5
[M+K]+	480.10870	205.8
[M+H-H2O]+	424.14280	193.0
[M+HCOO]-	486.14374	213.3
[M+CH3COO]-	500.15939	229.8
[M+Na-2H]-	462.12021	200.0
[M]+	441.14499	208.4
[M]-	441.14609	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.15282

203.2

[M+Na]+

464.13476

213.6

[M-H]-

440.13826

207.7

[M+NH4]+

459.17936

208.5

[M+K]+

480.10870

205.8

[M+H-H2O]+

424.14280

193.0

[M+HCOO]-

486.14374

213.3

[M+CH3COO]-

500.15939

229.8

[M+Na-2H]-

462.12021

200.0

[M]+

441.14499

208.4

[M]-

441.14609

208.4

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

2,4(1h,3h)-pyrimidinedione, 6-(5-chloro-3-methylbenzoyl)-1-[[6-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-5-(1-methylethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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