CID 3022112

Cm 40858

Structural Information

Molecular Formula

C₁₅H₁₅Cl₂N₃O

SMILES

C1CN(CCC1O)C2=NC=C(C(=N2)C3=CC=CC=C3Cl)Cl

InChI

InChI=1S/C15H15Cl2N3O/c16-12-4-2-1-3-11(12)14-13(17)9-18-15(19-14)20-7-5-10(21)6-8-20/h1-4,9-10,21H,5-8H2

InChIKey

IOBOMMZVOPSBSJ-UHFFFAOYSA-N

Compound name

1-[5-chloro-4-(2-chlorophenyl)pyrimidin-2-yl]piperidin-4-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 323.0592 Da
Monoisotopic Mass: 3.4
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]+	324.066476	171.5
[M+Na]+	346.048418	180.0
[M-H]-	322.051924	174.4
[M+NH4]+	341.093023	181.9
[M+K]+	362.022358	172.4
[M+H-H2O]+	306.056460	161.3
[M+HCOO]-	368.057401	177.2
[M+CH3COO]-	382.073051	180.5
[M+Na-2H]-	344.033866	173.7
[M]+	323.05865142	169.8
[M]-	323.05974858	169.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe