CID 50010

Hexyl benzyl carbonate

Structural Information

Molecular Formula

C₁₄H₂₀O₃

SMILES

CCCCCCOC(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C14H20O3/c1-2-3-4-8-11-16-14(15)17-12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3

InChIKey

VBMJBENBENVERV-UHFFFAOYSA-N

Compound name

benzyl hexyl carbonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 236.14125 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]+	237.148526	156.4
[M+Na]+	259.130468	161.7
[M-H]-	235.133974	159.1
[M+NH4]+	254.175073	174.1
[M+K]+	275.104408	160.0
[M+H-H2O]+	219.138510	149.5
[M+HCOO]-	281.139451	179.2
[M+CH3COO]-	295.155101	191.1
[M+Na-2H]-	257.115916	160.6
[M]+	236.14070142	160.9
[M]-	236.14179858	160.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe