CID 122603319

Ethyl 3-methyl-2-methylidenepentanoate

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

CCC(C)C(=C)C(=O)OCC

InChI

InChI=1S/C9H16O2/c1-5-7(3)8(4)9(10)11-6-2/h7H,4-6H2,1-3H3

InChIKey

QGAJWFKMFJHXSA-UHFFFAOYSA-N

Compound name

ethyl 3-methyl-2-methylidenepentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 156.11504 Da
Monoisotopic Mass: 2.8
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]+	157.122316	136.1
[M+Na]+	179.104258	142.2
[M-H]-	155.107764	136.3
[M+NH4]+	174.148863	157.2
[M+K]+	195.078198	142.3
[M+H-H2O]+	139.112300	131.5
[M+HCOO]-	201.113241	156.9
[M+CH3COO]-	215.128891	180.3
[M+Na-2H]-	177.089706	138.0
[M]+	156.11449142	138.1
[M]-	156.11558858	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe