2-pyridinecarboxamide, 4-[[6-(5-chloro-3-methylbenzoyl)-3,4-dihydro-5-(1-methylethyl)-2,4-dioxo-1(2h)-pyrimidinyl]methyl]- (C22H21ClN4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H21ClN4O4/c1-11(2)17-18(19(28)14-6-12(3)7-15(23)9-14)27(22(31)26-21(17)30)10-13-4-5-25-16(8-13)20(24)29/h4-9,11H,10H2,1-3H3,(H2,24,29)(H,26,30,31)

InChIKey

ZJKQIZURAFYICC-UHFFFAOYSA-N

Compound name

4-[[6-(3-chloro-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]pyridine-2-carboxamide

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]+	441.132396	202.1
[M+Na]+	463.114338	211.6
[M-H]-	439.117844	207.4
[M+NH4]+	458.158943	207.0
[M+K]+	479.088278	204.4
[M+H-H2O]+	423.122380	191.7
[M+HCOO]-	485.123321	213.7
[M+CH3COO]-	499.138971	232.9
[M+Na-2H]-	461.099786	199.2
[M]+	440.12457142	205.5
[M]-	440.12566858	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.132396

202.1

[M+Na]+

463.114338

211.6

[M-H]-

439.117844

207.4

[M+NH4]+

458.158943

207.0

[M+K]+

479.088278

204.4

[M+H-H2O]+

423.122380

191.7

[M+HCOO]-

485.123321

213.7

[M+CH3COO]-

499.138971

232.9

[M+Na-2H]-

461.099786

199.2

[M]+

440.12457142

205.5

[M]-

440.12566858

205.5

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

2-pyridinecarboxamide, 4-[[6-(5-chloro-3-methylbenzoyl)-3,4-dihydro-5-(1-methylethyl)-2,4-dioxo-1(2h)-pyrimidinyl]methyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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