CID 229377

Propyl heptanoate

Structural Information

Molecular Formula

C₁₀H₂₀O₂

SMILES

CCCCCCC(=O)OCCC

InChI

InChI=1S/C10H20O2/c1-3-5-6-7-8-10(11)12-9-4-2/h3-9H2,1-2H3

InChIKey

UWZVPQKWYFZLLW-UHFFFAOYSA-N

Compound name

propyl heptanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 946
Patents: 172.14633 Da
Monoisotopic Mass: 3.5
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]+	173.153606	142.4
[M+Na]+	195.135548	148.2
[M-H]-	171.139054	142.1
[M+NH4]+	190.180153	163.0
[M+K]+	211.109488	147.7
[M+H-H2O]+	155.143590	137.3
[M+HCOO]-	217.144531	164.7
[M+CH3COO]-	231.160181	182.5
[M+Na-2H]-	193.120996	146.2
[M]+	172.14578142	146.8
[M]-	172.14687858	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe