PubChemLite - 3-cyano-5-[(3,4-dichloro-2-fluoro-phenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-n,n-dimethyl-benzamide (C25H20Cl2FN5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H20Cl2FN5O4/c1-32(2)25(36)16-8-14(12-29)9-17(10-16)33(13-15-4-5-18(26)22(27)23(15)28)21(35)11-19(34)24-30-7-6-20(31-24)37-3/h4-10H,11,13H2,1-3H3

InChIKey

GFXKFFFDCPQCOJ-UHFFFAOYSA-N

Compound name

3-cyano-5-[(3,4-dichloro-2-fluorophenyl)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]+	544.09493	220.9
[M+Na]+	566.07687	229.6
[M-H]-	542.08037	225.9
[M+NH4]+	561.12147	224.0
[M+K]+	582.05081	223.9
[M+H-H2O]+	526.08491	203.0
[M+HCOO]-	588.08585	228.0
[M+CH3COO]-	602.10150	261.1
[M+Na-2H]-	564.06232	216.5
[M]+	543.08710	223.4
[M]-	543.08820	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.09493

220.9

[M+Na]+

566.07687

229.6

[M-H]-

542.08037

225.9

[M+NH4]+

561.12147

224.0

[M+K]+

582.05081

223.9

[M+H-H2O]+

526.08491

203.0

[M+HCOO]-

588.08585

228.0

[M+CH3COO]-

602.10150

261.1

[M+Na-2H]-

564.06232

216.5

[M]+

543.08710

223.4

[M]-

543.08820

223.4

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

3-cyano-5-[(3,4-dichloro-2-fluoro-phenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-n,n-dimethyl-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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