CID 42549

Tridecan-5-one

Structural Information

Molecular Formula

C₁₃H₂₆O

SMILES

CCCCCCCCC(=O)CCCC

InChI

InChI=1S/C13H26O/c1-3-5-7-8-9-10-12-13(14)11-6-4-2/h3-12H2,1-2H3

InChIKey

VCTJSLKBPLOIOT-UHFFFAOYSA-N

Compound name

tridecan-5-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 99
Patents: 198.19836 Da
Monoisotopic Mass: 5.1
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]+	199.205636	153.0
[M+Na]+	221.187578	157.4
[M-H]-	197.191084	152.2
[M+NH4]+	216.232183	172.6
[M+K]+	237.161518	155.7
[M+H-H2O]+	181.195620	147.5
[M+HCOO]-	243.196561	174.0
[M+CH3COO]-	257.212211	190.4
[M+Na-2H]-	219.173026	155.1
[M]+	198.19781142	157.1
[M]-	198.19890858	157.1

Literature stripe

literature stripe

Patent stripe

patents stripe