PubChemLite - 3-chloro-5-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-n,n-dimethyl-benzamide (C24H21Cl3N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H21Cl3N4O4/c1-30(2)24(34)15-9-16(25)11-17(10-15)31(13-14-4-5-18(26)19(27)8-14)22(33)12-20(32)23-28-7-6-21(29-23)35-3/h4-11H,12-13H2,1-3H3

InChIKey

RIMOBZDNLSZHRG-UHFFFAOYSA-N

Compound name

3-chloro-5-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]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]+	535.07015	214.5
[M+Na]+	557.05209	221.4
[M-H]-	533.05559	222.6
[M+NH4]+	552.09669	219.5
[M+K]+	573.02603	217.3
[M+H-H2O]+	517.06013	204.4
[M+HCOO]-	579.06107	220.9
[M+CH3COO]-	593.07672	252.6
[M+Na-2H]-	555.03754	211.8
[M]+	534.06232	224.8
[M]-	534.06342	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.07015

214.5

[M+Na]+

557.05209

221.4

[M-H]-

533.05559

222.6

[M+NH4]+

552.09669

219.5

[M+K]+

573.02603

217.3

[M+H-H2O]+

517.06013

204.4

[M+HCOO]-

579.06107

220.9

[M+CH3COO]-

593.07672

252.6

[M+Na-2H]-

555.03754

211.8

[M]+

534.06232

224.8

[M]-

534.06342

224.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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