CID 155821327

2445786-65-0

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

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

InChI

InChI=1S/C12H13NO2/c1-2-15-12(14)11-7-3-5-10(9-11)6-4-8-13/h3,5,7,9H,2,8,13H2,1H3

InChIKey

BUZSILCXXXUYRS-UHFFFAOYSA-N

Compound name

ethyl 3-(3-aminoprop-1-ynyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 203.09464 Da
Monoisotopic Mass: 1.4
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]+	204.101916	148.6
[M+Na]+	226.083858	157.7
[M-H]-	202.087364	150.2
[M+NH4]+	221.128463	165.2
[M+K]+	242.057798	153.8
[M+H-H2O]+	186.091900	136.5
[M+HCOO]-	248.092841	166.5
[M+CH3COO]-	262.108491	193.6
[M+Na-2H]-	224.069306	151.4
[M]+	203.09409142	143.4
[M]-	203.09518858	143.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.