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: 2
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]+	257.247506	170.1
[M+Na]+	279.229448	173.3
[M-H]-	255.232954	167.5
[M+NH4]+	274.274053	186.7
[M+K]+	295.203388	170.8
[M+H-H2O]+	239.237490	164.7
[M+HCOO]-	301.238431	187.3
[M+CH3COO]-	315.254081	198.9
[M+Na-2H]-	277.214896	170.8
[M]+	256.23968142	174.4
[M]-	256.24077858	174.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe