CID 109330

6-butyl-6-hydroxy-5-dodecanone

Structural Information

Molecular Formula

C₁₆H₃₂O₂

SMILES

CCCCCCC(CCCC)(C(=O)CCCC)O

InChI

InChI=1S/C16H32O2/c1-4-7-10-11-14-16(18,13-9-6-3)15(17)12-8-5-2/h18H,4-14H2,1-3H3

InChIKey

LDVLAXPNJNJKCY-UHFFFAOYSA-N

Compound name

6-butyl-6-hydroxydodecan-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 256.24023 Da
Monoisotopic Mass: 5.2
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]+	257.24751	168.1
[M+Na]+	279.22945	175.6
[M+NH4]+	274.27405	173.7
[M+K]+	295.20339	169.6
[M-H]-	255.23295	165.7
[M+Na-2H]-	277.21490	168.6
[M]+	256.23968	168.2
[M]-	256.24078	168.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe