CID 7826

Methyl heptanoate

Structural Information

Molecular Formula

C₈H₁₆O₂

SMILES

CCCCCCC(=O)OC

InChI

InChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3

InChIKey

XNCNNDVCAUWAIT-UHFFFAOYSA-N

Compound name

methyl heptanoate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 4
References: 2767
Patents: 144.11504 Da
Monoisotopic Mass: 3.0
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]+	145.12232	133.0
[M+Na]+	167.10426	139.6
[M-H]-	143.10776	133.2
[M+NH4]+	162.14886	154.8
[M+K]+	183.07820	139.8
[M+H-H2O]+	127.11230	128.3
[M+HCOO]-	189.11324	156.0
[M+CH3COO]-	203.12889	176.5
[M+Na-2H]-	165.08971	137.9
[M]+	144.11449	136.6
[M]-	144.11559	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe