CID 61415

Pentyl heptanoate

Structural Information

Molecular Formula

C₁₂H₂₄O₂

SMILES

CCCCCCC(=O)OCCCCC

InChI

InChI=1S/C12H24O2/c1-3-5-7-8-10-12(13)14-11-9-6-4-2/h3-11H2,1-2H3

InChIKey

PSQMUBJRXIGVIT-UHFFFAOYSA-N

Compound name

pentyl heptanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 432
Patents: 200.17763 Da
Monoisotopic Mass: 4.4
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	151.7
[M+Na]+	223.16685	156.6
[M-H]-	199.17035	151.1
[M+NH4]+	218.21145	171.2
[M+K]+	239.14079	155.7
[M+H-H2O]+	183.17489	146.2
[M+HCOO]-	245.17583	173.3
[M+CH3COO]-	259.19148	188.6
[M+Na-2H]-	221.15230	154.4
[M]+	200.17708	156.8
[M]-	200.17818	156.8

Literature stripe

literature stripe

Patent stripe

patents stripe