CID 21596

Butyl heptanoate

Structural Information

Molecular Formula

C₁₁H₂₂O₂

SMILES

CCCCCCC(=O)OCCCC

InChI

InChI=1S/C11H22O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h3-10H2,1-2H3

InChIKey

YPQSPODHFDGVAC-UHFFFAOYSA-N

Compound name

butyl heptanoate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 1
References: 753
Patents: 186.16199 Da
Monoisotopic Mass: 3.8
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]+	187.16927	147.1
[M+Na]+	209.15121	152.4
[M-H]-	185.15471	146.6
[M+NH4]+	204.19581	167.1
[M+K]+	225.12515	151.7
[M+H-H2O]+	169.15925	141.7
[M+HCOO]-	231.16019	169.0
[M+CH3COO]-	245.17584	185.5
[M+Na-2H]-	207.13666	150.3
[M]+	186.16144	151.8
[M]-	186.16254	151.8

Literature stripe

literature stripe

Patent stripe

patents stripe