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

7
Annotation Hits: 6
References: 19579
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	123.6
[M+Na]+	139.07295	131.0
[M-H]-	115.07645	124.1
[M+NH4]+	134.11755	146.5
[M+K]+	155.04689	131.7
[M+H-H2O]+	99.080990	119.3
[M+HCOO]-	161.08193	147.2
[M+CH3COO]-	175.09758	170.4
[M+Na-2H]-	137.05840	129.6
[M]+	116.08318	126.4
[M]-	116.08428	126.4

Literature stripe

literature stripe

Patent stripe

patents stripe