CID 58615933

880160-62-3

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

CN(CC1=CC=C(C=C1)C#C)C(=O)OC

InChI

InChI=1S/C12H13NO2/c1-4-10-5-7-11(8-6-10)9-13(2)12(14)15-3/h1,5-8H,9H2,2-3H3

InChIKey

ZPXNMCNMXGAPTJ-UHFFFAOYSA-N

Compound name

methyl N-[(4-ethynylphenyl)methyl]-N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 203.09464 Da
Monoisotopic Mass: 1.9
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	146.8
[M+Na]+	226.083858	156.0
[M-H]-	202.087364	150.1
[M+NH4]+	221.128463	164.1
[M+K]+	242.057798	153.5
[M+H-H2O]+	186.091900	134.4
[M+HCOO]-	248.092841	165.7
[M+CH3COO]-	262.108491	198.0
[M+Na-2H]-	224.069306	150.0
[M]+	203.09409142	143.6
[M]-	203.09518858	143.6

Literature stripe

literature stripe

Patent stripe

patents stripe