CID 6436311

2-pentenoic acid, 2-methyl-, ethyl ester

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

CC/C=C(\C)/C(=O)OCC

InChI

InChI=1S/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h6H,4-5H2,1-3H3/b7-6+

InChIKey

HYQYCHQAUPHFKX-VOTSOKGWSA-N

Compound name

ethyl (E)-2-methylpent-2-enoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 85
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]+	143.10666	131.7
[M+Na]+	165.08860	138.4
[M-H]-	141.09210	132.0
[M+NH4]+	160.13320	153.5
[M+K]+	181.06254	138.4
[M+H-H2O]+	125.09664	127.2
[M+HCOO]-	187.09758	153.8
[M+CH3COO]-	201.11323	175.7
[M+Na-2H]-	163.07405	135.3
[M]+	142.09883	133.8
[M]-	142.09993	133.8

Literature stripe

literature stripe

Patent stripe

patents stripe