3-[(3-chloro-2-fluoro-phenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-n,n-dimethyl-benzamide (C24H22ClFN4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H22ClFN4O4/c1-29(2)24(33)15-6-4-8-17(12-15)30(14-16-7-5-9-18(25)22(16)26)21(32)13-19(31)23-27-11-10-20(28-23)34-3/h4-12H,13-14H2,1-3H3

InChIKey

DTPHFZKIQCNQQQ-UHFFFAOYSA-N

Compound name

3-[(3-chloro-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]+	485.138626	211.4
[M+Na]+	507.120568	217.2
[M-H]-	483.124074	219.8
[M+NH4]+	502.165173	216.9
[M+K]+	523.094508	213.6
[M+H-H2O]+	467.128610	198.8
[M+HCOO]-	529.129551	226.8
[M+CH3COO]-	543.145201	247.4
[M+Na-2H]-	505.106016	209.9
[M]+	484.13080142	218.1
[M]-	484.13189858	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.138626

211.4

[M+Na]+

507.120568

217.2

[M-H]-

483.124074

219.8

[M+NH4]+

502.165173

216.9

[M+K]+

523.094508

213.6

[M+H-H2O]+

467.128610

198.8

[M+HCOO]-

529.129551

226.8

[M+CH3COO]-

543.145201

247.4

[M+Na-2H]-

505.106016

209.9

[M]+

484.13080142

218.1

[M]-

484.13189858

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-chloro-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

Literature stripe

Patent stripe