PubChemLite - 3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxo-propanoyl]amino]benzoic acid (C23H20Cl2N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

PDPVZTLBFRQLDS-UHFFFAOYSA-N

Compound name

3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]benzoic acid

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	206.8
[M+Na]+	509.07537	212.8
[M-H]-	485.07887	214.7
[M+NH4]+	504.11997	212.3
[M+K]+	525.04931	208.4
[M+H-H2O]+	469.08341	196.5
[M+HCOO]-	531.08435	217.3
[M+CH3COO]-	545.10000	243.9
[M+Na-2H]-	507.06082	205.7
[M]+	486.08560	214.2
[M]-	486.08670	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.09343

206.8

[M+Na]+

509.07537

212.8

[M-H]-

485.07887

214.7

[M+NH4]+

504.11997

212.3

[M+K]+

525.04931

208.4

[M+H-H2O]+

469.08341

196.5

[M+HCOO]-

531.08435

217.3

[M+CH3COO]-

545.10000

243.9

[M+Na-2H]-

507.06082

205.7

[M]+

486.08560

214.2

[M]-

486.08670

214.2

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

3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxo-propanoyl]amino]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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