CID 44216787

Tridecane-3,4-dione

Structural Information

Molecular Formula

C₁₃H₂₄O₂

SMILES

CCCCCCCCCC(=O)C(=O)CC

InChI

InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h3-11H2,1-2H3

InChIKey

DPYKXOIMVHNHBJ-UHFFFAOYSA-N

Compound name

tridecane-3,4-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 3
Patents: 212.17763 Da
Monoisotopic Mass: 4.1
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]+	213.184906	154.8
[M+Na]+	235.166848	159.3
[M-H]-	211.170354	154.0
[M+NH4]+	230.211453	173.6
[M+K]+	251.140788	157.9
[M+H-H2O]+	195.174890	149.2
[M+HCOO]-	257.175831	175.2
[M+CH3COO]-	271.191481	192.1
[M+Na-2H]-	233.152296	155.7
[M]+	212.17708142	159.0
[M]-	212.17817858	159.0

Literature stripe

literature stripe

Patent stripe

patents stripe