PubChemLite - 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-n-methyl-benzamide (C23H19Cl3N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H19Cl3N4O4/c1-27-23(33)15-5-4-14(10-17(15)25)30(12-13-3-6-16(24)18(26)9-13)21(32)11-19(31)22-28-8-7-20(29-22)34-2/h3-10H,11-12H2,1-2H3,(H,27,33)

InChIKey

GJBISTAZFQTNIR-UHFFFAOYSA-N

Compound name

2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N-methylbenzamide

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]+	521.05448	211.6
[M+Na]+	543.03642	218.7
[M-H]-	519.03992	218.4
[M+NH4]+	538.08102	216.5
[M+K]+	559.01036	213.5
[M+H-H2O]+	503.04446	201.8
[M+HCOO]-	565.04540	217.7
[M+CH3COO]-	579.06105	247.1
[M+Na-2H]-	541.02187	209.8
[M]+	520.04665	220.2
[M]-	520.04775	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.05448

211.6

[M+Na]+

543.03642

218.7

[M-H]-

519.03992

218.4

[M+NH4]+

538.08102

216.5

[M+K]+

559.01036

213.5

[M+H-H2O]+

503.04446

201.8

[M+HCOO]-

565.04540

217.7

[M+CH3COO]-

579.06105

247.1

[M+Na-2H]-

541.02187

209.8

[M]+

520.04665

220.2

[M]-

520.04775

220.2

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

2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-n-methyl-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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