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: 177
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]+	257.247506	169.4
[M+Na]+	279.229448	172.3
[M-H]-	255.232954	166.4
[M+NH4]+	274.274053	185.8
[M+K]+	295.203388	168.9
[M+H-H2O]+	239.237490	163.1
[M+HCOO]-	301.238431	189.1
[M+CH3COO]-	315.254081	197.8
[M+Na-2H]-	277.214896	170.7
[M]+	256.23968142	174.8
[M]-	256.24077858	174.8

Literature stripe

literature stripe

Patent stripe

patents stripe