CID 7824

Methyl hexanoate

Structural Information

Molecular Formula

C₇H₁₄O₂

SMILES

CCCCCC(=O)OC

InChI

InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3

InChIKey

NUKZAGXMHTUAFE-UHFFFAOYSA-N

Compound name

methyl hexanoate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 38
References: 20526
Patents: 130.09938 Da
Monoisotopic Mass: 2.5
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]+	131.106656	128.3
[M+Na]+	153.088598	135.3
[M-H]-	129.092104	128.6
[M+NH4]+	148.133203	150.7
[M+K]+	169.062538	135.7
[M+H-H2O]+	113.096640	123.9
[M+HCOO]-	175.097581	151.6
[M+CH3COO]-	189.113231	173.5
[M+Na-2H]-	151.074046	133.8
[M]+	130.09883142	131.5
[M]-	130.09992858	131.5

Literature stripe

literature stripe

Patent stripe

patents stripe