CID 138821

1-methylallyl acetate

Structural Information

Molecular Formula

C₆H₁₀O₂

SMILES

CC(C=C)OC(=O)C

InChI

InChI=1S/C6H10O2/c1-4-5(2)8-6(3)7/h4-5H,1H2,2-3H3

InChIKey

LYWCPTCPTWCZSZ-UHFFFAOYSA-N

Compound name

but-3-en-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 390
Patents: 114.06808 Da
Monoisotopic Mass: 1.2
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]+	115.075356	122.0
[M+Na]+	137.057298	129.5
[M-H]-	113.060804	122.6
[M+NH4]+	132.101903	144.8
[M+K]+	153.031238	130.0
[M+H-H2O]+	97.065340	117.9
[M+HCOO]-	159.066281	144.8
[M+CH3COO]-	173.081931	170.3
[M+Na-2H]-	135.042746	126.8
[M]+	114.06753142	123.5
[M]-	114.06862858	123.5

Literature stripe

literature stripe

Patent stripe

patents stripe