PubChemLite - 3-acetamido-5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-n,n-dimethyl-benzamide (C25H23Cl2N5O4)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC(=CC(=C1)C(=O)N(C)C)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3

InChI

InChI=1S/C25H23Cl2N5O4/c1-15(33)30-18-10-17(25(36)31(2)3)11-19(12-18)32(14-16-5-6-20(26)21(27)9-16)23(35)13-22(34)24-28-7-4-8-29-24/h4-12H,13-14H2,1-3H3,(H,30,33)

InChIKey

JFAYRMCFKLLKQG-UHFFFAOYSA-N

Compound name

3-acetamido-5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide

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]+	528.12001	219.1
[M+Na]+	550.10195	223.8
[M-H]-	526.10545	228.1
[M+NH4]+	545.14655	223.2
[M+K]+	566.07589	220.2
[M+H-H2O]+	510.10999	208.3
[M+HCOO]-	572.11093	230.7
[M+CH3COO]-	586.12658	255.7
[M+Na-2H]-	548.08740	217.0
[M]+	527.11218	227.0
[M]-	527.11328	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.12001

219.1

[M+Na]+

550.10195

223.8

[M-H]-

526.10545

228.1

[M+NH4]+

545.14655

223.2

[M+K]+

566.07589

220.2

[M+H-H2O]+

510.10999

208.3

[M+HCOO]-

572.11093

230.7

[M+CH3COO]-

586.12658

255.7

[M+Na-2H]-

548.08740

217.0

[M]+

527.11218

227.0

[M]-

527.11328

227.0

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

3-acetamido-5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-n,n-dimethyl-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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