PubChemLite - 3-[(3,4-dichlorophenyl)methyl-[3-(4-methylpyrimidin-2-yl)-3-oxo-propanoyl]amino]-n,n-dimethyl-benzamide (C24H22Cl2N4O3)

Structural Information

Molecular Formula

SMILES

CC1=NC(=NC=C1)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC=CC(=C3)C(=O)N(C)C

InChI

InChI=1S/C24H22Cl2N4O3/c1-15-9-10-27-23(28-15)21(31)13-22(32)30(14-16-7-8-19(25)20(26)11-16)18-6-4-5-17(12-18)24(33)29(2)3/h4-12H,13-14H2,1-3H3

InChIKey

LAPZANCXWOJKDA-UHFFFAOYSA-N

Compound name

3-[(3,4-dichlorophenyl)methyl-[3-(4-methylpyrimidin-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]+	485.11418	210.1
[M+Na]+	507.09612	216.4
[M-H]-	483.09962	219.1
[M+NH4]+	502.14072	216.5
[M+K]+	523.07006	211.6
[M+H-H2O]+	467.10416	199.2
[M+HCOO]-	529.10510	221.5
[M+CH3COO]-	543.12075	246.1
[M+Na-2H]-	505.08157	208.5
[M]+	484.10635	218.1
[M]-	484.10745	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.11418

210.1

[M+Na]+

507.09612

216.4

[M-H]-

483.09962

219.1

[M+NH4]+

502.14072

216.5

[M+K]+

523.07006

211.6

[M+H-H2O]+

467.10416

199.2

[M+HCOO]-

529.10510

221.5

[M+CH3COO]-

543.12075

246.1

[M+Na-2H]-

505.08157

208.5

[M]+

484.10635

218.1

[M]-

484.10745

218.1

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-methylpyrimidin-2-yl)-3-oxo-propanoyl]amino]-n,n-dimethyl-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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