CID 21905790

U7xuy5k4at

Structural Information

Molecular Formula

C₂₂H₁₈Cl₂N₆O

SMILES

C1CN(CCC1=NO)C2=NC=NC3=C2N=C(N3C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl

InChI

InChI=1S/C22H18Cl2N6O/c23-14-5-7-16(8-6-14)30-20(17-3-1-2-4-18(17)24)27-19-21(25-13-26-22(19)30)29-11-9-15(28-31)10-12-29/h1-8,13,31H,9-12H2

InChIKey

CCKTXQQCVIWQEZ-UHFFFAOYSA-N

Compound name

N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-ylidene]hydroxylamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 15
Patents: 452.09192 Da
Monoisotopic Mass: 4.8
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]+	453.099196	206.2
[M+Na]+	475.081138	216.2
[M-H]-	451.084644	212.2
[M+NH4]+	470.125743	211.3
[M+K]+	491.055078	206.3
[M+H-H2O]+	435.089180	191.7
[M+HCOO]-	497.090121	212.0
[M+CH3COO]-	511.105771	213.1
[M+Na-2H]-	473.066586	206.9
[M]+	452.09137142	207.4
[M]-	452.09246858	207.4

Literature stripe

literature stripe

Patent stripe

patents stripe