CID 57764

100311-32-8

Structural Information

Molecular Formula

C₁₆H₁₈O₂

SMILES

C#CC(C1CCCCC1)OC(=O)C2=CC=CC=C2

InChI

InChI=1S/C16H18O2/c1-2-15(13-9-5-3-6-10-13)18-16(17)14-11-7-4-8-12-14/h1,4,7-8,11-13,15H,3,5-6,9-10H2

InChIKey

GYYQUBPJPUOQKZ-UHFFFAOYSA-N

Compound name

1-cyclohexylprop-2-ynyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 242.13068 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]+	243.137956	159.6
[M+Na]+	265.119898	165.9
[M-H]-	241.123404	162.8
[M+NH4]+	260.164503	174.2
[M+K]+	281.093838	160.0
[M+H-H2O]+	225.127940	146.4
[M+HCOO]-	287.128881	172.4
[M+CH3COO]-	301.144531	198.7
[M+Na-2H]-	263.105346	160.3
[M]+	242.13013142	150.2
[M]-	242.13122858	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe