CID 574152

50652-80-7

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

CCCC(=CC(=O)OC)C

InChI

InChI=1S/C8H14O2/c1-4-5-7(2)6-8(9)10-3/h6H,4-5H2,1-3H3

InChIKey

FTNNIIIFSINEIF-UHFFFAOYSA-N

Compound name

methyl 3-methylhex-2-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 12
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]+	143.10666	131.7
[M+Na]+	165.08860	138.4
[M-H]-	141.09210	132.0
[M+NH4]+	160.13320	153.5
[M+K]+	181.06254	138.4
[M+H-H2O]+	125.09664	127.2
[M+HCOO]-	187.09758	153.8
[M+CH3COO]-	201.11323	175.7
[M+Na-2H]-	163.07405	135.3
[M]+	142.09883	133.8
[M]-	142.09993	133.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe