CID 3023610

Hept-2-enyl isovalerate

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CCCCC=CCOC(=O)CC(C)C

InChI

InChI=1S/C12H22O2/c1-4-5-6-7-8-9-14-12(13)10-11(2)3/h7-8,11H,4-6,9-10H2,1-3H3

InChIKey

ACRNCNWXWBBKGP-UHFFFAOYSA-N

Compound name

hept-2-enyl 3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 26
Patents: 198.16199 Da
Monoisotopic Mass: 3.8
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]+	199.16927	150.5
[M+Na]+	221.15121	155.6
[M-H]-	197.15471	150.0
[M+NH4]+	216.19581	170.1
[M+K]+	237.12515	154.5
[M+H-H2O]+	181.15925	145.2
[M+HCOO]-	243.16019	171.3
[M+CH3COO]-	257.17584	187.8
[M+Na-2H]-	219.13666	152.0
[M]+	198.16144	154.2
[M]-	198.16254	154.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe