PubChemLite - 5-[(3,4-dichloro-2-fluoro-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-n,n-dimethyl-isophthalamide (C24H20Cl2FN5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H20Cl2FN5O4/c1-31(2)24(36)15-8-14(22(28)35)9-16(10-15)32(12-13-4-5-17(25)20(26)21(13)27)19(34)11-18(33)23-29-6-3-7-30-23/h3-10H,11-12H2,1-2H3,(H2,28,35)

InChIKey

GHTPBQOBGSQKCR-UHFFFAOYSA-N

Compound name

5-[(3,4-dichloro-2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide

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]+	532.09493	217.4
[M+Na]+	554.07687	223.5
[M-H]-	530.08037	225.2
[M+NH4]+	549.12147	221.4
[M+K]+	570.05081	219.4
[M+H-H2O]+	514.08491	206.3
[M+HCOO]-	576.08585	227.8
[M+CH3COO]-	590.10150	256.9
[M+Na-2H]-	552.06232	213.7
[M]+	531.08710	223.7
[M]-	531.08820	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.09493

217.4

[M+Na]+

554.07687

223.5

[M-H]-

530.08037

225.2

[M+NH4]+

549.12147

221.4

[M+K]+

570.05081

219.4

[M+H-H2O]+

514.08491

206.3

[M+HCOO]-

576.08585

227.8

[M+CH3COO]-

590.10150

256.9

[M+Na-2H]-

552.06232

213.7

[M]+

531.08710

223.7

[M]-

531.08820

223.7

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

5-[(3,4-dichloro-2-fluoro-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-n,n-dimethyl-isophthalamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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