CID 10877354

76114-73-3

Structural Information

Molecular Formula

C₈H₁₃NO₂

SMILES

CCCCNC(=O)OCC#C

InChI

InChI=1S/C8H13NO2/c1-3-5-6-9-8(10)11-7-4-2/h2H,3,5-7H2,1H3,(H,9,10)

InChIKey

JTDBXHIIVZZXDH-UHFFFAOYSA-N

Compound name

prop-2-ynyl N-butylcarbamate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 230
Patents: 155.09464 Da
Monoisotopic Mass: 1.3
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]+	156.101916	133.1
[M+Na]+	178.083858	141.3
[M-H]-	154.087364	132.7
[M+NH4]+	173.128463	151.8
[M+K]+	194.057798	140.2
[M+H-H2O]+	138.091900	122.1
[M+HCOO]-	200.092841	151.5
[M+CH3COO]-	214.108491	187.3
[M+Na-2H]-	176.069306	137.6
[M]+	155.09409142	129.7
[M]-	155.09518858	129.7

Literature stripe

literature stripe

Patent stripe

patents stripe