CID 4724205

892596-58-6

Structural Information

Molecular Formula

C₁₀H₁₀ClN

SMILES

C#CCNCC1=CC=CC=C1Cl

InChI

InChI=1S/C10H10ClN/c1-2-7-12-8-9-5-3-4-6-10(9)11/h1,3-6,12H,7-8H2

InChIKey

KSAMHSXAYRDRIC-UHFFFAOYSA-N

Compound name

N-[(2-chlorophenyl)methyl]prop-2-yn-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 179.05017 Da
Monoisotopic Mass: 2.0
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]+	180.05745	138.4
[M+Na]+	202.03939	149.2
[M-H]-	178.04289	140.5
[M+NH4]+	197.08399	157.0
[M+K]+	218.01333	142.9
[M+H-H2O]+	162.04743	127.6
[M+HCOO]-	224.04837	153.7
[M+CH3COO]-	238.06402	190.5
[M+Na-2H]-	200.02484	144.1
[M]+	179.04962	134.1
[M]-	179.05072	134.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe