CID 10015

7-tridecanone

Structural Information

Molecular Formula

C₁₃H₂₆O

SMILES

CCCCCCC(=O)CCCCCC

InChI

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

InChIKey

ULIAPOFMBCCSPE-UHFFFAOYSA-N

Compound name

tridecan-7-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 6176
Patents: 198.19836 Da
Monoisotopic Mass: 4.9
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]+	199.20564	153.0
[M+Na]+	221.18758	157.4
[M-H]-	197.19108	152.2
[M+NH4]+	216.23218	172.6
[M+K]+	237.16152	155.7
[M+H-H2O]+	181.19562	147.5
[M+HCOO]-	243.19656	174.0
[M+CH3COO]-	257.21221	190.4
[M+Na-2H]-	219.17303	155.1
[M]+	198.19781	157.1
[M]-	198.19891	157.1

Literature stripe

literature stripe

Patent stripe

patents stripe