CID 117072548

A-196

Structural Information

Molecular Formula

C₁₈H₁₆Cl₂N₄

SMILES

C1CCC(C1)NC2=NN=C(C3=CC(=C(C=C32)Cl)Cl)C4=CC=NC=C4

InChI

InChI=1S/C18H16Cl2N4/c19-15-9-13-14(10-16(15)20)18(22-12-3-1-2-4-12)24-23-17(13)11-5-7-21-8-6-11/h5-10,12H,1-4H2,(H,22,24)

InChIKey

ABGOSOMRWSYAOB-UHFFFAOYSA-N

Compound name

6,7-dichloro-N-cyclopentyl-4-pyridin-4-ylphthalazin-1-amine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 8
References: 41
Patents: 358.0752 Da
Monoisotopic Mass: 4.5
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]+	359.082476	182.7
[M+Na]+	381.064418	191.9
[M-H]-	357.067924	188.0
[M+NH4]+	376.109023	194.8
[M+K]+	397.038358	183.2
[M+H-H2O]+	341.072460	171.7
[M+HCOO]-	403.073401	191.6
[M+CH3COO]-	417.089051	191.9
[M+Na-2H]-	379.049866	185.0
[M]+	358.07465142	183.0
[M]-	358.07574858	183.0

Literature stripe

literature stripe

Patent stripe

patents stripe