CID 90266236

Via9eba02x

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCC(C(C)C)OC(=O)/C=C/C

InChI

InChI=1S/C10H18O2/c1-5-7-10(11)12-9(6-2)8(3)4/h5,7-9H,6H2,1-4H3/b7-5+

InChIKey

PVADUHPHJRAAIS-FNORWQNLSA-N

Compound name

2-methylpentan-3-yl (E)-but-2-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 21
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	141.0
[M+Na]+	193.119898	146.8
[M-H]-	169.123404	141.1
[M+NH4]+	188.164503	161.7
[M+K]+	209.093838	146.7
[M+H-H2O]+	153.127940	136.3
[M+HCOO]-	215.128881	161.6
[M+CH3COO]-	229.144531	182.6
[M+Na-2H]-	191.105346	142.4
[M]+	170.13013142	143.3
[M]-	170.13122858	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe