CID 529496

39026-94-3

Structural Information

Molecular Formula

C₁₁H₂₂O₂

SMILES

CCCCCC(C)OC(=O)CCC

InChI

InChI=1S/C11H22O2/c1-4-6-7-9-10(3)13-11(12)8-5-2/h10H,4-9H2,1-3H3

InChIKey

GTKUPJHQSAPWLL-UHFFFAOYSA-N

Compound name

heptan-2-yl butanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 60
Patents: 186.16199 Da
Monoisotopic Mass: 3.7
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]+	187.16927	146.1
[M+Na]+	209.15121	155.2
[M+NH4]+	204.19581	153.1
[M+K]+	225.12515	149.6
[M-H]-	185.15471	144.9
[M+Na-2H]-	207.13666	148.2
[M]+	186.16144	146.8
[M]-	186.16254	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe