CID 3014523

Ethyl 4-methyl-3-pentenoate

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

CCOC(=O)CC=C(C)C

InChI

InChI=1S/C8H14O2/c1-4-10-8(9)6-5-7(2)3/h5H,4,6H2,1-3H3

InChIKey

YBUMUFVIEWSXLA-UHFFFAOYSA-N

Compound name

ethyl 4-methylpent-3-enoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 25
Patents: 142.09938 Da
Monoisotopic Mass: 2.1
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]+	143.106656	131.7
[M+Na]+	165.088598	138.4
[M-H]-	141.092104	132.0
[M+NH4]+	160.133203	153.5
[M+K]+	181.062538	138.4
[M+H-H2O]+	125.096640	127.2
[M+HCOO]-	187.097581	153.8
[M+CH3COO]-	201.113231	175.7
[M+Na-2H]-	163.074046	135.3
[M]+	142.09883142	133.8
[M]-	142.09992858	133.8

Literature stripe

literature stripe

Patent stripe

patents stripe