CID 5366041

Crotonic acid sec-butyl ester

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

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

InChI

InChI=1S/C8H14O2/c1-4-6-8(9)10-7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4+

InChIKey

KAKJZWSUVDRWQU-GQCTYLIASA-N

Compound name

butan-2-yl (E)-but-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 117
Patents: 142.09938 Da
Monoisotopic Mass: 2.5
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	132.4
[M+Na]+	165.08860	142.1
[M+NH4]+	160.13320	139.6
[M+K]+	181.06254	137.1
[M-H]-	141.09210	131.0
[M+Na-2H]-	163.07405	135.1
[M]+	142.09883	133.1
[M]-	142.09993	133.1

Literature stripe

literature stripe

Patent stripe

patents stripe