PubChemLite - N-[3-chloro-4-(morpholine-4-carbonyl)-phenyl]-n-(3,4-dichloro-benzyl)-3-oxo-3-pyrimidin-2-yl-propionamide (C25H21Cl3N4O4)

Structural Information

Molecular Formula

SMILES

C1COCCN1C(=O)C2=C(C=C(C=C2)N(CC3=CC(=C(C=C3)Cl)Cl)C(=O)CC(=O)C4=NC=CC=N4)Cl

InChI

InChI=1S/C25H21Cl3N4O4/c26-19-5-2-16(12-21(19)28)15-32(23(34)14-22(33)24-29-6-1-7-30-24)17-3-4-18(20(27)13-17)25(35)31-8-10-36-11-9-31/h1-7,12-13H,8-11,14-15H2

InChIKey

RDGURLCXCVLIJF-UHFFFAOYSA-N

Compound name

N-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide

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]+	547.07015	217.6
[M+Na]+	569.05209	222.0
[M-H]-	545.05559	225.0
[M+NH4]+	564.09669	217.9
[M+K]+	585.02603	217.5
[M+H-H2O]+	529.06013	204.8
[M+HCOO]-	591.06107	216.5
[M+CH3COO]-	605.07672	222.5
[M+Na-2H]-	567.03754	214.9
[M]+	546.06232	221.4
[M]-	546.06342	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.07015

217.6

[M+Na]+

569.05209

222.0

[M-H]-

545.05559

225.0

[M+NH4]+

564.09669

217.9

[M+K]+

585.02603

217.5

[M+H-H2O]+

529.06013

204.8

[M+HCOO]-

591.06107

216.5

[M+CH3COO]-

605.07672

222.5

[M+Na-2H]-

567.03754

214.9

[M]+

546.06232

221.4

[M]-

546.06342

221.4

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

N-[3-chloro-4-(morpholine-4-carbonyl)-phenyl]-n-(3,4-dichloro-benzyl)-3-oxo-3-pyrimidin-2-yl-propionamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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