CID 537619

Schembl11809377

Structural Information

Molecular Formula

C₁₂H₂₄O₂

SMILES

CC(C)C(CCC(C)O)CCC(=O)C

InChI

InChI=1S/C12H24O2/c1-9(2)12(7-5-10(3)13)8-6-11(4)14/h9-10,12-13H,5-8H2,1-4H3

InChIKey

UYOFZKPSCHXDGY-UHFFFAOYSA-N

Compound name

8-hydroxy-5-propan-2-ylnonan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 200.17763 Da
Monoisotopic Mass: 2.3
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]+	201.184906	152.7
[M+Na]+	223.166848	156.4
[M-H]-	199.170354	150.8
[M+NH4]+	218.211453	171.2
[M+K]+	239.140788	155.9
[M+H-H2O]+	183.174890	147.7
[M+HCOO]-	245.175831	169.7
[M+CH3COO]-	259.191481	189.1
[M+Na-2H]-	221.152296	151.0
[M]+	200.17708142	153.9
[M]-	200.17817858	153.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe