CID 3018907

1,3-dimethylbut-3-enyl isobutyrate

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

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

InChI

InChI=1S/C10H18O2/c1-7(2)6-9(5)12-10(11)8(3)4/h8-9H,1,6H2,2-5H3

InChIKey

JJWWUTCHOAKZPR-UHFFFAOYSA-N

Compound name

4-methylpent-4-en-2-yl 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 533
Patents: 170.13068 Da
Monoisotopic Mass: 3.3
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]+	171.13796	140.5
[M+Na]+	193.11990	146.0
[M-H]-	169.12340	140.6
[M+NH4]+	188.16450	161.0
[M+K]+	209.09384	146.3
[M+H-H2O]+	153.12794	135.9
[M+HCOO]-	215.12888	160.0
[M+CH3COO]-	229.14453	184.2
[M+Na-2H]-	191.10535	140.6
[M]+	170.13013	142.2
[M]-	170.13123	142.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe