CID 12206

Methyl valerate

Structural Information

Molecular Formula

C₆H₁₂O₂

SMILES

CCCCC(=O)OC

InChI

InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3

InChIKey

HNBDRPTVWVGKBR-UHFFFAOYSA-N

Compound name

methyl pentanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 6
References: 12459
Patents: 116.08373 Da
Monoisotopic Mass: 2.0
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]+	117.09101	123.8
[M+Na]+	139.07295	134.2
[M+NH4]+	134.11755	131.7
[M+K]+	155.04689	129.0
[M-H]-	115.07645	123.0
[M+Na-2H]-	137.05840	127.6
[M]+	116.08318	124.8
[M]-	116.08428	124.8

Literature stripe

literature stripe

Patent stripe

patents stripe