CID 13130374

Hexan-2-yl benzoate

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

CCCCC(C)OC(=O)C1=CC=CC=C1

InChI

InChI=1S/C13H18O2/c1-3-4-8-11(2)15-13(14)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3

InChIKey

RDZOLJBSUTTYRO-UHFFFAOYSA-N

Compound name

hexan-2-yl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 206.13068 Da
Monoisotopic Mass: 4.6
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]+	207.137956	148.6
[M+Na]+	229.119898	154.1
[M-H]-	205.123404	151.6
[M+NH4]+	224.164503	167.4
[M+K]+	245.093838	152.6
[M+H-H2O]+	189.127940	142.2
[M+HCOO]-	251.128881	170.5
[M+CH3COO]-	265.144531	187.6
[M+Na-2H]-	227.105346	152.1
[M]+	206.13013142	150.8
[M]-	206.13122858	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe