CID 117696776

N-cyclopropyl-3-ethynyl-benzamide

Structural Information

Molecular Formula

C₁₂H₁₁NO

SMILES

C#CC1=CC(=CC=C1)C(=O)NC2CC2

InChI

InChI=1S/C12H11NO/c1-2-9-4-3-5-10(8-9)12(14)13-11-6-7-11/h1,3-5,8,11H,6-7H2,(H,13,14)

InChIKey

MEJGBCPYRPISME-UHFFFAOYSA-N

Compound name

N-cyclopropyl-3-ethynylbenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 185.08406 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]+	186.091336	138.2
[M+Na]+	208.073278	153.2
[M-H]-	184.076784	145.5
[M+NH4]+	203.117883	153.0
[M+K]+	224.047218	145.3
[M+H-H2O]+	168.081320	128.5
[M+HCOO]-	230.082261	158.8
[M+CH3COO]-	244.097911	195.1
[M+Na-2H]-	206.058726	144.5
[M]+	185.08351142	135.8
[M]-	185.08460858	135.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe