CID 91850

Heptyl isovalerate

Structural Information

Molecular Formula

C₁₂H₂₄O₂

SMILES

CCCCCCCOC(=O)CC(C)C

InChI

InChI=1S/C12H24O2/c1-4-5-6-7-8-9-14-12(13)10-11(2)3/h11H,4-10H2,1-3H3

InChIKey

NPBMPHKEFVCCEY-UHFFFAOYSA-N

Compound name

heptyl 3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 68
Patents: 200.17763 Da
Monoisotopic Mass: 4.2
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]+	201.18491	150.5
[M+Na]+	223.16685	159.4
[M+NH4]+	218.21145	157.3
[M+K]+	239.14079	153.6
[M-H]-	199.17035	149.3
[M+Na-2H]-	221.15230	152.4
[M]+	200.17708	151.2
[M]-	200.17818	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe