CID 69418

3-tetradecanone

Structural Information

Molecular Formula

C₁₄H₂₈O

SMILES

CCCCCCCCCCCC(=O)CC

InChI

InChI=1S/C14H28O/c1-3-5-6-7-8-9-10-11-12-13-14(15)4-2/h3-13H2,1-2H3

InChIKey

OCHYRSKMMMYUMI-UHFFFAOYSA-N

Compound name

tetradecan-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 407
Patents: 212.21402 Da
Monoisotopic Mass: 5.6
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]+	213.22130	157.6
[M+Na]+	235.20324	161.6
[M-H]-	211.20674	156.6
[M+NH4]+	230.24784	176.6
[M+K]+	251.17718	159.7
[M+H-H2O]+	195.21128	151.9
[M+HCOO]-	257.21222	178.2
[M+CH3COO]-	271.22787	193.4
[M+Na-2H]-	233.18869	159.2
[M]+	212.21347	162.1
[M]-	212.21457	162.1

Literature stripe

literature stripe

Patent stripe

patents stripe