PubChemLite - 3-[(3,4-dichlorophenyl)methyl-[3-(4,6-dimethoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-n,n-dimethyl-benzamide (C25H24Cl2N4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H24Cl2N4O5/c1-30(2)25(34)16-6-5-7-17(11-16)31(14-15-8-9-18(26)19(27)10-15)23(33)12-20(32)24-28-21(35-3)13-22(29-24)36-4/h5-11,13H,12,14H2,1-4H3

InChIKey

GWXVXCHBPFAJSB-UHFFFAOYSA-N

Compound name

3-[(3,4-dichlorophenyl)methyl-[3-(4,6-dimethoxypyrimidin-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]+	531.11965	218.2
[M+Na]+	553.10159	224.3
[M-H]-	529.10509	227.5
[M+NH4]+	548.14619	222.8
[M+K]+	569.07553	221.3
[M+H-H2O]+	513.10963	207.2
[M+HCOO]-	575.11057	229.6
[M+CH3COO]-	589.12622	254.3
[M+Na-2H]-	551.08704	215.9
[M]+	530.11182	229.6
[M]-	530.11292	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.11965

218.2

[M+Na]+

553.10159

224.3

[M-H]-

529.10509

227.5

[M+NH4]+

548.14619

222.8

[M+K]+

569.07553

221.3

[M+H-H2O]+

513.10963

207.2

[M+HCOO]-

575.11057

229.6

[M+CH3COO]-

589.12622

254.3

[M+Na-2H]-

551.08704

215.9

[M]+

530.11182

229.6

[M]-

530.11292

229.6

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-(4,6-dimethoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-n,n-dimethyl-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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