PubChemLite - 5-[(3,4-dichloro-2-fluoro-phenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-n1,n1-dimethyl-benzene-1,3-dicarboxamide (C25H22Cl2FN5O5)

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)OC

InChI

InChI=1S/C25H22Cl2FN5O5/c1-32(2)25(37)15-8-14(23(29)36)9-16(10-15)33(12-13-4-5-17(26)21(27)22(13)28)20(35)11-18(34)24-30-7-6-19(31-24)38-3/h4-10H,11-12H2,1-3H3,(H2,29,36)

InChIKey

NIEADLYXHDOFQP-UHFFFAOYSA-N

Compound name

5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]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]+	562.10548	223.6
[M+Na]+	584.08742	229.9
[M-H]-	560.09092	231.7
[M+NH4]+	579.13202	226.6
[M+K]+	600.06136	226.7
[M+H-H2O]+	544.09546	212.5
[M+HCOO]-	606.09640	233.9
[M+CH3COO]-	620.11205	263.2
[M+Na-2H]-	582.07287	219.0
[M]+	561.09765	232.1
[M]-	561.09875	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.10548

223.6

[M+Na]+

584.08742

229.9

[M-H]-

560.09092

231.7

[M+NH4]+

579.13202

226.6

[M+K]+

600.06136

226.7

[M+H-H2O]+

544.09546

212.5

[M+HCOO]-

606.09640

233.9

[M+CH3COO]-

620.11205

263.2

[M+Na-2H]-

582.07287

219.0

[M]+

561.09765

232.1

[M]-

561.09875

232.1

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-phenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-n1,n1-dimethyl-benzene-1,3-dicarboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe