CID 97759

94159-13-4

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCCCC(C)OC(=O)C(=C)C

InChI

InChI=1S/C10H18O2/c1-5-6-7-9(4)12-10(11)8(2)3/h9H,2,5-7H2,1,3-4H3

InChIKey

USPLKTKSLPLUJG-UHFFFAOYSA-N

Compound name

hexan-2-yl 2-methylprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 499
Patents: 170.13068 Da
Monoisotopic Mass: 3.7
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]+	171.137956	140.9
[M+Na]+	193.119898	146.5
[M-H]-	169.123404	140.9
[M+NH4]+	188.164503	161.4
[M+K]+	209.093838	146.4
[M+H-H2O]+	153.127940	136.1
[M+HCOO]-	215.128881	161.4
[M+CH3COO]-	229.144531	183.3
[M+Na-2H]-	191.105346	142.2
[M]+	170.13013142	143.2
[M]-	170.13122858	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe