CID 3024282

Phenyl 1-(prop-2-yn-1-yl)cyclohexyl carbonate

Structural Information

Molecular Formula

C₁₆H₁₈O₃

SMILES

C#CCC1(CCCCC1)OC(=O)OC2=CC=CC=C2

InChI

InChI=1S/C16H18O3/c1-2-11-16(12-7-4-8-13-16)19-15(17)18-14-9-5-3-6-10-14/h1,3,5-6,9-10H,4,7-8,11-13H2

InChIKey

BNKFCCNRTVWDBP-UHFFFAOYSA-N

Compound name

phenyl (1-prop-2-ynylcyclohexyl) carbonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 258.12558 Da
Monoisotopic Mass: 4.3
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]+	259.132856	163.1
[M+Na]+	281.114798	170.8
[M-H]-	257.118304	166.8
[M+NH4]+	276.159403	179.2
[M+K]+	297.088738	164.7
[M+H-H2O]+	241.122840	150.3
[M+HCOO]-	303.123781	177.2
[M+CH3COO]-	317.139431	198.7
[M+Na-2H]-	279.100246	165.9
[M]+	258.12503142	155.9
[M]-	258.12612858	155.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.