CID 13546

924-50-5

Structural Information

Molecular Formula

C₆H₁₀O₂

SMILES

CC(=CC(=O)OC)C

InChI

InChI=1S/C6H10O2/c1-5(2)4-6(7)8-3/h4H,1-3H3

InChIKey

FZIBCCGGICGWBP-UHFFFAOYSA-N

Compound name

methyl 3-methylbut-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 1024
Patents: 114.06808 Da
Monoisotopic Mass: 1.6
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]+	115.07536	122.2
[M+Na]+	137.05730	129.8
[M-H]-	113.06080	122.9
[M+NH4]+	132.10190	145.1
[M+K]+	153.03124	130.3
[M+H-H2O]+	97.065340	118.1
[M+HCOO]-	159.06628	145.0
[M+CH3COO]-	173.08193	169.6
[M+Na-2H]-	135.04275	127.0
[M]+	114.06753	123.6
[M]-	114.06863	123.6

Literature stripe

literature stripe

Patent stripe

patents stripe