CID 6429316

3-methyl-3-butenyl butanoate

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

CCCC(=O)OCCC(=C)C

InChI

InChI=1S/C9H16O2/c1-4-5-9(10)11-7-6-8(2)3/h2,4-7H2,1,3H3

InChIKey

QXWHISNFDZLFAV-UHFFFAOYSA-N

Compound name

3-methylbut-3-enyl butanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 14
Patents: 156.11504 Da
Monoisotopic Mass: 2.7
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	136.2
[M+Na]+	179.104258	142.5
[M-H]-	155.107764	136.3
[M+NH4]+	174.148863	157.4
[M+K]+	195.078198	142.2
[M+H-H2O]+	139.112300	131.5
[M+HCOO]-	201.113241	158.0
[M+CH3COO]-	215.128891	179.4
[M+Na-2H]-	177.089706	139.3
[M]+	156.11449142	138.8
[M]-	156.11558858	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe