CID 81591

Heptyl benzoate

Structural Information

Molecular Formula

C₁₄H₂₀O₂

SMILES

CCCCCCCOC(=O)C1=CC=CC=C1

InChI

InChI=1S/C14H20O2/c1-2-3-4-5-9-12-16-14(15)13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3

InChIKey

UMFTYCUYCNMERS-UHFFFAOYSA-N

Compound name

heptyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 386
Patents: 220.14633 Da
Monoisotopic Mass: 5.2
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]+	221.153606	153.0
[M+Na]+	243.135548	158.4
[M-H]-	219.139054	155.8
[M+NH4]+	238.180153	171.4
[M+K]+	259.109488	156.1
[M+H-H2O]+	203.143590	146.3
[M+HCOO]-	265.144531	175.6
[M+CH3COO]-	279.160181	189.8
[M+Na-2H]-	241.120996	157.3
[M]+	220.14578142	156.2
[M]-	220.14687858	156.2

Literature stripe

literature stripe

Patent stripe

patents stripe