CID 5366039

Butyl crotonate

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

CCCCOC(=O)/C=C/C

InChI

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

InChIKey

GWCTUKHUBWMAMI-GQCTYLIASA-N

Compound name

butyl (E)-but-2-enoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 2448
Patents: 142.09938 Da
Monoisotopic Mass: 2.6
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	131.5
[M+Na]+	165.08860	138.5
[M-H]-	141.09210	131.7
[M+NH4]+	160.13320	153.4
[M+K]+	181.06254	138.0
[M+H-H2O]+	125.09664	127.0
[M+HCOO]-	187.09758	154.7
[M+CH3COO]-	201.11323	174.9
[M+Na-2H]-	163.07405	136.5
[M]+	142.09883	134.3
[M]-	142.09993	134.3

Literature stripe

literature stripe

Patent stripe

patents stripe