PubChemLite - 3-[(3,4-dichloro-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-5-hydroxy-n,n-dimethyl-benzamide (C23H20Cl2N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H20Cl2N4O4/c1-28(2)23(33)15-9-16(11-17(30)10-15)29(13-14-4-5-18(24)19(25)8-14)21(32)12-20(31)22-26-6-3-7-27-22/h3-11,30H,12-13H2,1-2H3

InChIKey

YUPDKBJDPJXOJH-UHFFFAOYSA-N

Compound name

3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-hydroxy-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]+	487.09343	207.1
[M+Na]+	509.07537	213.2
[M-H]-	485.07887	215.1
[M+NH4]+	504.11997	212.7
[M+K]+	525.04931	208.8
[M+H-H2O]+	469.08341	196.9
[M+HCOO]-	531.08435	217.7
[M+CH3COO]-	545.10000	243.3
[M+Na-2H]-	507.06082	206.0
[M]+	486.08560	214.4
[M]-	486.08670	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.09343

207.1

[M+Na]+

509.07537

213.2

[M-H]-

485.07887

215.1

[M+NH4]+

504.11997

212.7

[M+K]+

525.04931

208.8

[M+H-H2O]+

469.08341

196.9

[M+HCOO]-

531.08435

217.7

[M+CH3COO]-

545.10000

243.3

[M+Na-2H]-

507.06082

206.0

[M]+

486.08560

214.4

[M]-

486.08670

214.4

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

3-[(3,4-dichloro-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-5-hydroxy-n,n-dimethyl-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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