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: 11
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]+	204.10192	145.7
[M+Na]+	226.08386	157.0
[M+NH4]+	221.12846	149.9
[M+K]+	242.05780	148.3
[M-H]-	202.08736	139.8
[M+Na-2H]-	224.06931	148.9
[M]+	203.09409	144.7
[M]-	203.09519	144.7

Literature stripe

literature stripe

Patent stripe

patents stripe