CID 11008912

Cyclopentanone, 2-(1-hydroxyheptyl)-

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CCCCCCC(C1CCCC1=O)O

InChI

InChI=1S/C12H22O2/c1-2-3-4-5-8-11(13)10-7-6-9-12(10)14/h10-11,13H,2-9H2,1H3

InChIKey

VZAPPURGJHNQTF-UHFFFAOYSA-N

Compound name

2-(1-hydroxyheptyl)cyclopentan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 9
Patents: 198.16199 Da
Monoisotopic Mass: 3.2
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]+	199.169266	150.2
[M+Na]+	221.151208	154.6
[M-H]-	197.154714	151.4
[M+NH4]+	216.195813	170.5
[M+K]+	237.125148	152.5
[M+H-H2O]+	181.159250	144.8
[M+HCOO]-	243.160191	169.6
[M+CH3COO]-	257.175841	183.7
[M+Na-2H]-	219.136656	150.1
[M]+	198.16144142	149.0
[M]-	198.16253858	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe