CID 28926

N,n-dipropargylaniline

Structural Information

Molecular Formula

C₁₂H₁₁N

SMILES

C#CCN(CC#C)C1=CC=CC=C1

InChI

InChI=1S/C12H11N/c1-3-10-13(11-4-2)12-8-6-5-7-9-12/h1-2,5-9H,10-11H2

InChIKey

ONOQPVMGQVXXQD-UHFFFAOYSA-N

Compound name

N,N-bis(prop-2-ynyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 169.08914 Da
Monoisotopic Mass: 2.3
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]+	170.09642	152.0
[M+Na]+	192.07836	161.5
[M-H]-	168.08186	154.5
[M+NH4]+	187.12296	165.2
[M+K]+	208.05230	156.4
[M+H-H2O]+	152.08640	137.4
[M+HCOO]-	214.08734	162.7
[M+CH3COO]-	228.10299	211.0
[M+Na-2H]-	190.06381	153.9
[M]+	169.08859	143.5
[M]-	169.08969	143.5

Literature stripe

literature stripe

Patent stripe

patents stripe