CID 245572

Dodecyl butyrate

Structural Information

Molecular Formula

C₁₆H₃₂O₂

SMILES

CCCCCCCCCCCCOC(=O)CCC

InChI

InChI=1S/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-15-18-16(17)14-4-2/h3-15H2,1-2H3

InChIKey

JEPXJYKYHMEESP-UHFFFAOYSA-N

Compound name

dodecyl butanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 563
Patents: 256.24023 Da
Monoisotopic Mass: 6.4
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]+	257.24751	170.1
[M+Na]+	279.22945	173.3
[M-H]-	255.23295	168.7
[M+NH4]+	274.27405	187.3
[M+K]+	295.20339	171.3
[M+H-H2O]+	239.23749	163.8
[M+HCOO]-	301.23843	190.3
[M+CH3COO]-	315.25408	200.6
[M+Na-2H]-	277.21490	170.6
[M]+	256.23968	176.7
[M]-	256.24078	176.7

Literature stripe

literature stripe

Patent stripe

patents stripe