CID 79544

Heptyl valerate

Structural Information

Molecular Formula

C₁₂H₂₄O₂

SMILES

CCCCCCCOC(=O)CCCC

InChI

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

InChIKey

YJARPRLGQQFGOI-UHFFFAOYSA-N

Compound name

heptyl pentanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 271
Patents: 200.17763 Da
Monoisotopic Mass: 4.3
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]+	201.18491	150.3
[M+Na]+	223.16685	159.5
[M+NH4]+	218.21145	157.2
[M+K]+	239.14079	152.9
[M-H]-	199.17035	149.3
[M+Na-2H]-	221.15230	152.5
[M]+	200.17708	151.1
[M]-	200.17818	151.1

Literature stripe

literature stripe

Patent stripe

patents stripe