CID 2868548

2-phenylethyl 4-(4-chlorophenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Structural Information

Molecular Formula

C₂₁H₂₁ClN₂O₃

SMILES

CC1=C(C(NC(=O)N1C)C2=CC=C(C=C2)Cl)C(=O)OCCC3=CC=CC=C3

InChI

InChI=1S/C21H21ClN2O3/c1-14-18(20(25)27-13-12-15-6-4-3-5-7-15)19(23-21(26)24(14)2)16-8-10-17(22)11-9-16/h3-11,19H,12-13H2,1-2H3,(H,23,26)

InChIKey

WFIRWSXTVRLJBQ-UHFFFAOYSA-N

Compound name

2-phenylethyl 6-(4-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 384.12408 Da
Monoisotopic Mass: 3.8
XlogP (predicted)

Profile

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]+	385.131356	191.0
[M+Na]+	407.113298	198.7
[M-H]-	383.116804	196.4
[M+NH4]+	402.157903	200.0
[M+K]+	423.087238	191.5
[M+H-H2O]+	367.121340	180.9
[M+HCOO]-	429.122281	202.5
[M+CH3COO]-	443.137931	216.8
[M+Na-2H]-	405.098746	190.3
[M]+	384.12353142	192.5
[M]-	384.12462858	192.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.