CID 489301

1-[4-(2-chlorophenyl)-6-methyl-2-(2-pyridyl)-1,4-dihydropyrimidin-5-yl]ethanone

Structural Information

Molecular Formula

C₁₈H₁₆ClN₃O

SMILES

CC1=C(C(N=C(N1)C2=CC=CC=N2)C3=CC=CC=C3Cl)C(=O)C

InChI

InChI=1S/C18H16ClN3O/c1-11-16(12(2)23)17(13-7-3-4-8-14(13)19)22-18(21-11)15-9-5-6-10-20-15/h3-10,17H,1-2H3,(H,21,22)

InChIKey

GBMNPCZHZKGZLK-UHFFFAOYSA-N

Compound name

1-[4-(2-chlorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidin-5-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 325.09818 Da
Monoisotopic Mass: 2.6
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]+	326.105456	175.9
[M+Na]+	348.087398	184.9
[M-H]-	324.090904	180.2
[M+NH4]+	343.132003	185.8
[M+K]+	364.061338	176.9
[M+H-H2O]+	308.095440	165.4
[M+HCOO]-	370.096381	187.8
[M+CH3COO]-	384.112031	185.5
[M+Na-2H]-	346.072846	178.3
[M]+	325.09763142	175.7
[M]-	325.09872858	175.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.