PubChemLite - N-[(3,4-dichlorophenyl)methyl]-n-[3-(dimethylamino)-5-(n,n-dimethylcarbamimidoyl)phenyl]-3-oxo-3-pyrimidin-2-yl-propanamide (C25H26Cl2N6O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H26Cl2N6O2/c1-31(2)18-11-17(24(28)32(3)4)12-19(13-18)33(15-16-6-7-20(26)21(27)10-16)23(35)14-22(34)25-29-8-5-9-30-25/h5-13,28H,14-15H2,1-4H3

InChIKey

CFBFMYAIDKBWIR-UHFFFAOYSA-N

Compound name

N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)-5-(N,N-dimethylcarbamimidoyl)phenyl]-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]+	513.15668	221.4
[M+Na]+	535.13862	225.8
[M-H]-	511.14212	231.4
[M+NH4]+	530.18322	226.6
[M+K]+	551.11256	221.9
[M+H-H2O]+	495.14666	210.0
[M+HCOO]-	557.14760	234.8
[M+CH3COO]-	571.16325	259.9
[M+Na-2H]-	533.12407	219.7
[M]+	512.14885	228.5
[M]-	512.14995	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.15668

221.4

[M+Na]+

535.13862

225.8

[M-H]-

511.14212

231.4

[M+NH4]+

530.18322

226.6

[M+K]+

551.11256

221.9

[M+H-H2O]+

495.14666

210.0

[M+HCOO]-

557.14760

234.8

[M+CH3COO]-

571.16325

259.9

[M+Na-2H]-

533.12407

219.7

[M]+

512.14885

228.5

[M]-

512.14995

228.5

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

N-[(3,4-dichlorophenyl)methyl]-n-[3-(dimethylamino)-5-(n,n-dimethylcarbamimidoyl)phenyl]-3-oxo-3-pyrimidin-2-yl-propanamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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