CID 10997737

101990-44-7

Structural Information

Molecular Formula

C₈H₁₂ClN₃

SMILES

C1=CC(=NC=C1CNCCN)Cl

InChI

InChI=1S/C8H12ClN3/c9-8-2-1-7(6-12-8)5-11-4-3-10/h1-2,6,11H,3-5,10H2

InChIKey

HKSZSGAPTPXYTI-UHFFFAOYSA-N

Compound name

N'-[(6-chloropyridin-3-yl)methyl]ethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 187
Patents: 185.07198 Da
Monoisotopic Mass: 0.2
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]+	186.07926	137.4
[M+Na]+	208.06120	149.7
[M+NH4]+	203.10580	146.0
[M+K]+	224.03514	142.4
[M-H]-	184.06470	140.3
[M+Na-2H]-	206.04665	144.8
[M]+	185.07143	140.1
[M]-	185.07253	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe