CID 99277

1197-51-9

Structural Information

Molecular Formula

C₁₀H₁₁N

SMILES

C#CCNCC1=CC=CC=C1

InChI

InChI=1S/C10H11N/c1-2-8-11-9-10-6-4-3-5-7-10/h1,3-7,11H,8-9H2

InChIKey

LDYBFSGEBHSTOQ-UHFFFAOYSA-N

Compound name

N-benzylprop-2-yn-1-amine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 181
Patents: 145.08914 Da
Monoisotopic Mass: 1.6
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]+	146.096416	132.8
[M+Na]+	168.078358	141.8
[M-H]-	144.081864	134.6
[M+NH4]+	163.122963	151.5
[M+K]+	184.052298	137.5
[M+H-H2O]+	128.086400	121.0
[M+HCOO]-	190.087341	152.1
[M+CH3COO]-	204.102991	186.1
[M+Na-2H]-	166.063806	139.6
[M]+	145.08859142	126.4
[M]-	145.08968858	126.4

Literature stripe

literature stripe

Patent stripe

patents stripe