CID 4724074

1050167-11-7

Structural Information

Molecular Formula

C₁₁H₁₃N

SMILES

CC1=CC=C(C=C1)CNCC#C

InChI

InChI=1S/C11H13N/c1-3-8-12-9-11-6-4-10(2)5-7-11/h1,4-7,12H,8-9H2,2H3

InChIKey

HXBIXZMNCWBMHH-UHFFFAOYSA-N

Compound name

N-[(4-methylphenyl)methyl]prop-2-yn-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 159.1048 Da
Monoisotopic Mass: 1.8
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]+	160.11208	136.3
[M+Na]+	182.09402	145.8
[M-H]-	158.09752	138.4
[M+NH4]+	177.13862	154.9
[M+K]+	198.06796	141.4
[M+H-H2O]+	142.10206	124.7
[M+HCOO]-	204.10300	155.4
[M+CH3COO]-	218.11865	189.8
[M+Na-2H]-	180.07947	142.0
[M]+	159.10425	130.6
[M]-	159.10535	130.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe