CID 642298

Methyl 5-methylhex-5-enoate

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

CC(=C)CCCC(=O)OC

InChI

InChI=1S/C8H14O2/c1-7(2)5-4-6-8(9)10-3/h1,4-6H2,2-3H3

InChIKey

XUUOSBRRQHFVNM-UHFFFAOYSA-N

Compound name

methyl 5-methylhex-5-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 142.09938 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]+	143.106656	131.5
[M+Na]+	165.088598	138.2
[M-H]-	141.092104	131.8
[M+NH4]+	160.133203	153.2
[M+K]+	181.062538	138.1
[M+H-H2O]+	125.096640	127.0
[M+HCOO]-	187.097581	153.6
[M+CH3COO]-	201.113231	176.4
[M+Na-2H]-	163.074046	135.2
[M]+	142.09883142	133.7
[M]-	142.09992858	133.7

Literature stripe

literature stripe

Patent stripe

patents stripe