CID 5366038

Hexyl 2-butenoate

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCCCCCOC(=O)/C=C/C

InChI

InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4,8H,3,5-7,9H2,1-2H3/b8-4+

InChIKey

MZNHUHNWGVUEAT-XBXARRHUSA-N

Compound name

hexyl (E)-but-2-enoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1
References: 4757
Patents: 170.13068 Da
Monoisotopic Mass: 3.2
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	147.0
[M-H]-	169.123404	140.7
[M+NH4]+	188.164503	161.6
[M+K]+	209.093838	146.0
[M+H-H2O]+	153.127940	135.9
[M+HCOO]-	215.128881	163.4
[M+CH3COO]-	229.144531	180.9
[M+Na-2H]-	191.105346	144.7
[M]+	170.13013142	144.5
[M]-	170.13122858	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe