CID 22094668

Oxohexadecanol

Structural Information

Molecular Formula

C₁₆H₃₂O₂

SMILES

C(CCCCCCCC=O)CCCCCCCO

InChI

InChI=1S/C16H32O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h15,18H,1-14,16H2

InChIKey

NPNZIZYGFQAUKD-UHFFFAOYSA-N

Compound name

16-hydroxyhexadecanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 178
Patents: 256.24023 Da
Monoisotopic Mass: 5.5
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	169.4
[M+Na]+	279.22945	172.3
[M-H]-	255.23295	166.4
[M+NH4]+	274.27405	185.8
[M+K]+	295.20339	168.9
[M+H-H2O]+	239.23749	163.1
[M+HCOO]-	301.23843	189.1
[M+CH3COO]-	315.25408	197.8
[M+Na-2H]-	277.21490	170.7
[M]+	256.23968	174.8
[M]-	256.24078	174.8

Literature stripe

literature stripe

Patent stripe

patents stripe