PubChemLite - 3-[(3,4-dichloro-2-fluoro-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-n,n-dimethyl-5-trifluoromethyl-benzamide (C24H18Cl2F4N4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H18Cl2F4N4O3/c1-33(2)23(37)14-8-15(24(28,29)30)10-16(9-14)34(12-13-4-5-17(25)20(26)21(13)27)19(36)11-18(35)22-31-6-3-7-32-22/h3-10H,11-12H2,1-2H3

InChIKey

VVRNUOOPDBJKCD-UHFFFAOYSA-N

Compound name

3-[(3,4-dichloro-2-fluorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethyl-5-(trifluoromethyl)benzamide

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]+	557.07648	218.5
[M+Na]+	579.05842	226.5
[M-H]-	555.06192	222.9
[M+NH4]+	574.10302	222.3
[M+K]+	595.03236	220.6
[M+H-H2O]+	539.06646	204.8
[M+HCOO]-	601.06740	224.3
[M+CH3COO]-	615.08305	257.0
[M+Na-2H]-	577.04387	215.4
[M]+	556.06865	222.6
[M]-	556.06975	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.07648

218.5

[M+Na]+

579.05842

226.5

[M-H]-

555.06192

222.9

[M+NH4]+

574.10302

222.3

[M+K]+

595.03236

220.6

[M+H-H2O]+

539.06646

204.8

[M+HCOO]-

601.06740

224.3

[M+CH3COO]-

615.08305

257.0

[M+Na-2H]-

577.04387

215.4

[M]+

556.06865

222.6

[M]-

556.06975

222.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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