CID 108431

60250-80-8

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

CCCCC(C)COC(=O)C(=C)C

InChI

InChI=1S/C11H20O2/c1-5-6-7-10(4)8-13-11(12)9(2)3/h10H,2,5-8H2,1,3-4H3

InChIKey

KQOAGTHDNCRFCU-UHFFFAOYSA-N

Compound name

2-methylhexyl 2-methylprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 193
Patents: 184.14633 Da
Monoisotopic Mass: 4.1
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]+	185.15361	145.6
[M+Na]+	207.13555	150.8
[M-H]-	183.13905	145.4
[M+NH4]+	202.18015	165.6
[M+K]+	223.10949	150.4
[M+H-H2O]+	167.14359	140.6
[M+HCOO]-	229.14453	165.8
[M+CH3COO]-	243.16018	186.3
[M+Na-2H]-	205.12100	146.4
[M]+	184.14578	148.3
[M]-	184.14688	148.3

Literature stripe

literature stripe

Patent stripe

patents stripe