CID 14911

Trimethyl nonanone

Structural Information

Molecular Formula

C₁₂H₂₄O

SMILES

CCCCC(C)C(C)C(C)C(=O)C

InChI

InChI=1S/C12H24O/c1-6-7-8-9(2)10(3)11(4)12(5)13/h9-11H,6-8H2,1-5H3

InChIKey

PKNKULBDCRZSBT-UHFFFAOYSA-N

Compound name

3,4,5-trimethylnonan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4120
Patents: 184.18271 Da
Monoisotopic Mass: 4.2
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]+	185.18999	148.4
[M+Na]+	207.17193	152.7
[M-H]-	183.17543	148.1
[M+NH4]+	202.21653	168.4
[M+K]+	223.14587	152.6
[M+H-H2O]+	167.17997	143.5
[M+HCOO]-	229.18091	166.8
[M+CH3COO]-	243.19656	189.9
[M+Na-2H]-	205.15738	147.4
[M]+	184.18216	150.2
[M]-	184.18326	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe